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Pigment Yellow 174
CAS: 78952-72-4 | C35H32Cl2N6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78952-72-4
Molecular Formula:
C35H32Cl2N6O4
Molecular Mass:
671.59 g/mol
Names and Synonyms:
Pigment Yellow 174
Butanamide, 2-[2-[3,3′-dichloro-4′-[2-[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-N-(2-methylphenyl)-3-oxo-
Butanamide, 2-[[3,3′-dichloro-4′-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1′-biphenyl]-4-yl]azo]-N-(2-methylphenyl)-3-oxo-
2-[2-[3,3′-Dichloro-4′-[2-[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]diazenyl][1,1′-biphenyl]-4-yl]diazenyl]-N-(2-methylphenyl)-3-oxobutanamide
C.I. Pigment Yellow 174
Pigment Yellow 174
C.I. 21098
Irgalite Yellow LBS
Irgalite Yellow LBT
Permanent Yellow GRY
Permanent Yellow GRY 80
Print Yellow 1363
Sincol Yellow 1128G21
Permanent Yellow GRS 80
2-[[3,3′-Dichloro-4′-[[1-[[(2,4-dimethylphenyl)amino]carbonyl]-2-oxopropyl]azo][1,1′-biphenyl]-4-yl]azo]-3-oxo-N-(o-tolyl)butyramide
Identifiers:
SMILES:
CC(=O)C(N=Nc1ccc(-c2ccc(N=NC(C(C)=O)C(O)=Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(O)=Nc1ccccc1C
InChI:
InChI=1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47)
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 | 671.59 g/mol | CAS Common Chemistry |
| 671.5850000000002 g/mol | RDKit | |
| 670.1862088639999 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1C)C(N=NC=2C=CC(=CC2Cl)C3=CC=C(N=NC(C(=O)NC4=CC=C(C=C4C)C)C(=O)C)C(Cl)=C3)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C35H32Cl2N6O4/c1-19-10-13-29(21(3)16-19)39-35(47)33(23(5)45)43-41-31-15-12-25(18-27(31)37)24-11-14-30(26(36)17-24)40-42-32(22(4)44)34(46)38-28-9-7-6-8-20(28)2/h6-18,32-33H,1-5H3,(H,38,46)(H,39,47) | CAS Common Chemistry |
| InChI Key | InChIKey=XAQOUXKUARYQQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Yellow 174 | CAS Common Chemistry |
| Heavy Atom Count | 47 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 148.76 Ų | RDKit |
| LogP | 10.244659999999994 | RDKit |
| Molar Refractivity | 186.4105999999996 | RDKit |
