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Heterocyclic building blocks

NIR 4d

Also known as NIR4d, NIR 4d, min. 98%

CAS 162411-22-5Formula C40H51ClN2O8S2Molar mass 787.44 g/mol
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NIR 4d chemical structure, C40H51ClN2O8S2, CAS 162411-22-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
162411-22-5
Formula
C40H51ClN2O8S2
Molar mass
787.44 g/mol
HS code
293399
Category
Heterocyclic building blocks

What is NIR 4d?

Plain description, key identifiers and synonyms

NIR 4d is a chemical substance with the molecular formula C40H51ClN2O8S2 and a molar mass of 787.44 g/mol. Its CAS registry number is 162411-22-5. The IUPAC name is 4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-[(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-[5-methoxy-3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-5-methoxy-3,3-dimethylindol-1-yl]butane-1-sulfonate
CAS number
162411-22-5
Molecular formula
C40H51ClN2O8S2
MDL number
MFCD31010417
InChIKey
MNVASHPKEQOKQS-UHFFFAOYSA-N
InChI
InChI=1S/C40H51ClN2O8S2/c1-39(2)32-26-30(50-5)16-18-34(32)42(22-7-9-24-52(44,45)46)36(39)20-14-28-12-11-13-29(38(28)41)15-21-37-40(3,4)33-27-31(51-6)17-19-35(33)43(37)23-8-10-25-53(47,48)49/h14-21,26-27H,7-13,22-25H2,1-6H3,(H-,44,45,46,47,48,49)
Canonical SMILES
COc1ccc2c(c1)C(C)(C)C(=CC=C1CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(OC)cc4C3(C)C)=C1Cl)N2CCCCS(=O)(=O)[O-]
Isomeric SMILES
CC1(C2=C(C=CC(=C2)OC)[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC(=C5)OC)(C)C)/CCC3)Cl)CCCCS(=O)(=O)O)C

Synonyms

  • NIR4d
  • NIR 4d, min. 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
787.44 g/molcalc.
Exact mass
786.2775 Dacalc.
LogP (octanol/water)
7.91calc.
Topological polar surface area
136.3 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
15calc.
Heavy atoms
53calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.48calc.
Formal charge
0calc.
Stereocentres
0calc.
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

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

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

NIR 4d suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

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  • Chemodex Ltd.
    Switzerland, St. GallenUnclaimed profile
    NIR 4dGrade, purity and minimum order on request
    Price on request
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Where suppliers are based

1 supplier in 1 country

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NIR 4d 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

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code NIR 4d 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 NIR 4d is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about NIR 4d, based on the data on this page

What is NIR 4d?

NIR 4d is a chemical substance with the molecular formula C40H51ClN2O8S2 and a molar mass of 787.44 g/mol. Its CAS registry number is 162411-22-5.

What is the CAS number of NIR 4d?

The CAS registry number of NIR 4d is 162411-22-5.

What is the molecular formula and weight of NIR 4d?

The molecular formula of NIR 4d is C40H51ClN2O8S2 and its molar mass is 787.44 g/mol.

What is NIR 4d used for?

Known uses and roles of NIR 4d include building blocks in research and laboratory.

Is NIR 4d hazardous?

No GHS hazard classification for NIR 4d is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of NIR 4d?

NIR 4d 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 NIR 4d?

CompoundList lists 1 supplier of NIR 4d in Switzerland. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of NIR 4d?

Suppliers quote NIR 4d 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

Practical guides that help when you source, ship or handle NIR 4d

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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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