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Heterocyclic building blocks

IR 780

Also known as IR780 cpd, IR-780 iodide, 2-[2-[2-Chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide

CAS 207399-07-3Formula C36H44ClIN2Molar mass 667.12 g/molEC 681-548-3
GHS signal word: Warning. Pictograms: Harmful or irritant
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IR 780 chemical structure, C36H44ClIN2, CAS 207399-07-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
207399-07-3
Formula
C36H44ClIN2
Molar mass
667.12 g/mol
EC number
681-548-3
HS code
293399
Category
Heterocyclic building blocks

What is IR 780?

Plain description, key identifiers and synonyms

IR 780 is a chemical substance with the molecular formula C36H44ClIN2 and a molar mass of 667.12 g/mol. Its CAS registry number is 207399-07-3. The IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole iodide.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole iodide
CAS number
207399-07-3 CAS number cross-checked
EC number
681-548-3
Molecular formula
C36H44ClIN2
InChIKey
IRPKBYJYVJOQHQ-UHFFFAOYSA-M
InChI
InChI=1S/C36H44ClN2.HI/c1-7-24-38-30-18-11-9-16-28(30)35(3,4)32(38)22-20-26-14-13-15-27(34(26)37)21-23-33-36(5,6)29-17-10-12-19-31(29)39(33)25-8-2;/h9-12,16-23H,7-8,13-15,24-25H2,1-6H3;1H/q+1;/p-1
Canonical SMILES
CCCN1C(=CC=C2CCCC(C=CC3=[N+](CCC)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.[I-]
Isomeric SMILES
CCCN\1C2=CC=CC=C2C(/C1=C\C=C\3/CCCC(=C3Cl)/C=C/C4=[N+](C5=CC=CC=C5C4(C)C)CCC)(C)C.[I-]

Synonyms

  • IR780 cpd
  • IR-780 iodide
  • 2-[2-[2-Chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propylindolium iodide
  • IR-780 (iodide)
  • 2-((1E)-2-{3-[2-(3,3-dimethyl-1-propylindolin-2-ylidene)ethylidene]-2-chlorocy clohex-1-enyl}vinyl)-3,3-dimethyl-1-propyl-3-hydroindole, iodide
  • 3H-Indolium,2-[2-[2-chloro-3-[(1,3-dihydro-3,3-dimethyl-1-propyl-2H-indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-3,3-dimethyl-1-propyl-, iodide
  • IR-780 iodide, Dye content 98 %

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

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

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
667.12 g/molcalc.
Exact mass
666.2238 Dacalc.
LogP (octanol/water)
6.73calc.
Topological polar surface area
6.25 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
7calc.
Heavy atoms
40calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.42calc.
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=Nc2ccccc2C1)C1=CC(=CC=C2Cc3ccccc3N2)CCC1

C(=CC1=Nc2ccccc2C1)C1=CC(=CC=C2Cc3ccccc3N2)CCC1

5 rings, 28 atoms.

110 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H315Causes skin irritation.
  • H319Causes serious eye irritation.
  • H335May cause respiratory irritation.
Precautionary statements (16)
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P271Use only outdoors or in a well-ventilated area.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P351 + P338If in eyes: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P319Get medical help if you feel unwell.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P337 + P317If eye irritation persists: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P403 + P233Store in a well-ventilated place. Keep container tightly closed.
  • P405Store locked up.
  • 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

IR 780 suppliers

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IR 780 price

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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 IR 780 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 IR 780 is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about IR 780, based on the data on this page

What is IR 780?

IR 780 is a chemical substance with the molecular formula C36H44ClIN2 and a molar mass of 667.12 g/mol. Its CAS registry number is 207399-07-3. The IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-propylindole iodide.

What is the CAS number of IR 780?

The CAS registry number of IR 780 is 207399-07-3.

What is the molecular formula and weight of IR 780?

The molecular formula of IR 780 is C36H44ClIN2 and its molar mass is 667.12 g/mol.

What is IR 780 used for?

Known uses and roles of IR 780 include building blocks in research and laboratory.

Is IR 780 hazardous?

IR 780 carries the GHS signal word "Warning". Main hazards: causes skin irritation, causes serious eye irritation, may cause respiratory irritation. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of IR 780?

IR 780 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 IR 780?

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What is the price of IR 780?

Suppliers quote IR 780 on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

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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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