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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
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)
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)
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)
SDB 7047
ADS 830A
EC 2117
Trump IR
S 0094
Trump Dye
KF 1151
ST 798
PINA-KF 1151
Trump IR dye
ADS 830AT
Adagio
IR Dye 23b
NK 4680
LF NIRD 010
NIRD 010
C 2886
Identifiers:
SMILES:
CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 755.42 g/mol | CAS Common Chemistry |
| 755.4240000000003 g/mol | RDKit | |
| 754.2995920440001 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 224.38059999999933 | RDKit |
