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Molecule
Pigment Yellow 174
CAS: 78952-72-4 · C35H32Cl2N6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78952-72-4
- Molecular Formula
- C35H32Cl2N6O4
- Molecular Mass
- 671.59 g/mol
Identifiers
CAS Registry Number
78952-72-4
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 Key
XAQOUXKUARYQQO-UHFFFAOYSA-N
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)
Names and Synonyms
- Pigment Yellow 174 Common Name
- 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- Synonym
- 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- Synonym
- 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 Synonym
- C.I. Pigment Yellow 174 Synonym
- Pigment Yellow 174 Synonym
- C.I. 21098 Synonym
- Irgalite Yellow LBS Synonym
- Irgalite Yellow LBT Synonym
- Permanent Yellow GRY Synonym
- Permanent Yellow GRY 80 Synonym
- Print Yellow 1363 Synonym
- Sincol Yellow 1128G21 Synonym
- Permanent Yellow GRS 80 Synonym
- 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 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 671.59 g/mol | CAS Common Chemistry |
| 671.5850000000002 g/mol | RDKit | |
| 671.585 g/mol | RDKit | |
| 671.579 g/mol | chempirical lib | |
| 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 |
| 10.2447 | RDKit | |
| Molar Refractivity | 186.4105999999996 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 670.1862088639999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 671.59 g/mol. Edit any field — others recompute live.
