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Heterocyclic building blocks

RefChem:95779

CAS 440102-72-7Formula C39H41ClN6SMolar mass 661.32 g/molEC 692-851-5
GHS signal word: Danger. Pictograms: Flammable, Corrosive, Harmful or irritant, Hazardous to the environment
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RefChem:95779 chemical structure, C39H41ClN6S, CAS 440102-72-7
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
440102-72-7
Formula
C39H41ClN6S
Molar mass
661.32 g/mol
Physical form
Solid
HS code
293399
Category
Heterocyclic building blocks
Illustrative photo, drums, an IBC tote and sacks in a chemical warehouse in a warehouse
Typical packagingIllustrative packaging image, not the actual product

What is RefChem:95779?

Plain description, key identifiers and synonyms

RefChem:95779 is a chemical substance with the molecular formula C39H41ClN6S and a molar mass of 661.32 g/mol. Its CAS registry number is 440102-72-7. The IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2E)-1,3,3-trimethyl-2-[(2E)-2-[2-(1-phenyltetrazol-5-yl)sulfanyl-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole chloride
CAS number
440102-72-7 CAS number cross-checked
EC number
692-851-5
Molecular formula
C39H41ClN6S
InChIKey
JTALMCTWCLULIB-UHFFFAOYSA-M
InChI
InChI=1S/C39H41N6S.ClH/c1-38(2)30-19-10-12-21-32(30)43(5)34(38)25-23-27-15-14-16-28(24-26-35-39(3,4)31-20-11-13-22-33(31)44(35)6)36(27)46-37-40-41-42-45(37)29-17-8-7-9-18-29;/h7-13,17-26H,14-16H2,1-6H3;1H/q+1;/p-1
Canonical SMILES
CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2Sc2nnnn2-c2ccccc2)C(C)(C)c2ccccc21.[Cl-]
Isomeric SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4C)(C)C)/CCC3)SC6=NN=NN6C7=CC=CC=C7)C)C.[Cl-]

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Physical form
Solidexp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
661.32 g/molcalc.
Exact mass
660.2802 Dacalc.
LogP (octanol/water)
5.7calc.
Topological polar surface area
49.85 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
5calc.
Rotatable bonds
6calc.
Heavy atoms
47calc.
Rings
7calc.
Aromatic rings
4calc.
Fraction sp3 carbons
0.28calc.
Formal charge
0calc.
Stereocentres
0calc.
Components
2calc.
Lipinski rule of five
Fails (2 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, C(=CC1=C(Sc2nnnn2-c2ccccc2)C(=CC=C2Cc3ccccc3N2)CCC1)C1=Nc2ccccc2C1

C(=CC1=C(Sc2nnnn2-c2ccccc2)C(=CC=C2Cc3ccccc3N2)CCC1)C1=Nc2ccccc2C1

7 rings, 40 atoms.

No other chemical in our database has this scaffold.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Danger
GHS02: Flammable
Flammable
GHS05: Corrosive
Corrosive
GHS07: Harmful or irritant
Harmful or irritant
GHS09: Hazardous to the environment
Hazardous to the environment

Hazard statements

  • H228Flammable solid.
  • H302 + H312Harmful if swallowed. Harmful in contact with skin.
  • H302Harmful if swallowed.
  • H312Harmful in contact with skin.
  • H317May cause an allergic skin reaction.
  • H318Causes serious eye damage.
  • H400Very toxic to aquatic life.
  • H410Very toxic to aquatic life with long lasting effects.
Precautionary statements (21)
  • P210Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
  • P240Ground and bond container and receiving equipment.
  • P241Use explosion-proof electrical, ventilating and lighting equipment.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P273Avoid release to the environment.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P317If swallowed: Get medical help.
  • P302 + P352If on skin: Wash with plenty of water.
  • P305 + P354 + P338If in eyes: Immediately rinse with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P317Get medical help.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P330Rinse mouth.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P370 + P378In case of fire: Use appropriate media to extinguish.
  • P391Collect spillage.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

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RefChem:95779 price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

United States

  • TSCA inventory (USA)
    Status: Active in US commerce, Regulatory flags: Added by a premanufacture notice, significant new use rule

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code RefChem:95779 is traded under.

HS 2933.99Indicative HS code

Heterocyclic compounds with nitrogen hetero-atom(s) only, other

World exports in 2024
$12.1B
−31.0% vs 2023, imports $28.8B
2019 to 2024
Top exporters
  1. China30.5%
  2. India * partner reported16.3%
  3. Ireland9.0%
Top importers
  1. Slovenia31.7%
  2. Italy24.2%
  3. United States5.0%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for RefChem:95779 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about RefChem:95779, based on the data on this page

What is RefChem:95779?

RefChem:95779 is a chemical substance with the molecular formula C39H41ClN6S and a molar mass of 661.32 g/mol. Its CAS registry number is 440102-72-7.

What is the CAS number of RefChem:95779?

The CAS registry number of RefChem:95779 is 440102-72-7.

What is the molecular formula and weight of RefChem:95779?

The molecular formula of RefChem:95779 is C39H41ClN6S and its molar mass is 661.32 g/mol.

What is RefChem:95779 used for?

Known uses and roles of RefChem:95779 include building blocks in research and laboratory.

Is RefChem:95779 hazardous?

RefChem:95779 carries the GHS signal word "Danger". Main hazards: flammable solid, harmful if swallowed. harmful in contact with skin, harmful if swallowed. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of RefChem:95779?

RefChem:95779 is usually classified under HS code 293399 (Heterocyclic compounds with nitrogen hetero-atom(s) only, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy RefChem:95779?

Post a free request on CompoundList and suppliers of RefChem:95779 will send you quotes. Your contact details stay private until you accept a quote.

What is the price of RefChem:95779?

Suppliers quote RefChem:95779 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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