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Molecule

1H-Benz[E]Indolium, 2-[2-[2-Chloro-3-[2-(1,3-Dihydro-1,1,3-Trimethyl-2H-Benz[E]Indol-2-Ylidene)Ethylidene]-1-Cyclohexen-1-Yl]Ethenyl]-1,1,3-Trimethyl-, 4-Methylbenzenesulfonate (1:1)

CAS: 134127-48-3 · C47H47ClN2O3S

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
134127-48-3
Molecular Formula
C47H47ClN2O3S
Molecular Mass
755.42 g/mol

Identifiers

CAS Registry Number

134127-48-3

SMILES

CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1

InChI Key

LQVQHHTYXSPHSQ-UHFFFAOYSA-M

InChI

InChI=1S/C40H40ClN2.C7H8O3S/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

Names and Synonyms

  • 1H-Benz[E]Indolium, 2-[2-[2-Chloro-3-[2-(1,3-Dihydro-1,1,3-Trimethyl-2H-Benz[E]Indol-2-Ylidene)Ethylidene]-1-Cyclohexen-1-Yl]Ethenyl]-1,1,3-Trimethyl-, 4-Methylbenzenesulfonate (1:1) Synonym
  • 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, 4-methylbenzenesulfonate (1:1) Synonym
  • 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, salt with 4-methylbenzenesulfonic acid (1:1) Synonym
  • SDB 7047 Synonym
  • ADS 830A Synonym
  • EC 2117 Synonym
  • Trump IR Synonym
  • S 0094 Synonym
  • Trump Dye Synonym
  • KF 1151 Synonym
  • ST 798 Synonym
  • PINA-KF 1151 Synonym
  • Trump IR dye Synonym
  • ADS 830AT Synonym
  • Adagio Synonym
  • IR Dye 23b Synonym
  • NK 4680 Synonym
  • LF NIRD 010 Synonym
  • NIRD 010 Synonym
  • C 2886 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 755.42 g/mol CAS Common Chemistry
755.4240000000003 g/mol RDKit
755.424 g/mol RDKit
755.414 g/mol chempirical lib
Canonical SMILES O=S(=O)([O-])C1=CC=C(C=C1)C.ClC=1C(=CC=C2N(C=3C=CC=4C=CC=CC4C3C2(C)C)C)CCCC1C=CC5=[N+](C=6C=CC=7C=CC=CC7C6C5(C)C)C CAS Common Chemistry
InChI InChI=1S/C40H40ClN2.C7H8O3S/c1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-6-2-4-7(5-3-6)11(8,9)10/h7-10,12-13,16-25H,11,14-15H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1 CAS Common Chemistry
InChI Key InChIKey=LQVQHHTYXSPHSQ-UHFFFAOYSA-M CAS Common Chemistry
Name 1H-Benz[e]indolium, 2-[2-[2-chloro-3-[2-(1,3-dihydro-1,1,3-trimethyl-2H-benz[e]indol-2-ylidene)ethylidene]-1-cyclohexen-1-yl]ethenyl]-1,1,3-trimethyl-, 4-methylbenzenesulfonate (1:1) CAS Common Chemistry
Heavy Atom Count 54 RDKit
Hydrogen Bond Acceptors 4 RDKit
Hydrogen Bond Donors 0 RDKit
Rotatable Bonds 4 RDKit
Aromatic Ring Count 5 RDKit
Topological Polar Surface Area 63.45 Ų RDKit
LogP 11.369019999999987 RDKit
11.369 RDKit
Molar Refractivity 224.38059999999933 cm³/mol RDKit
Ring Count 8 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.2553 RDKit
0.26 chempirical lib
Exact Mass 754.2995920440001 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 755.42 g/mol. Edit any field — others recompute live.

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