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Molecule
4′,4′′′-(1,2-Diazenediyl)Bis[N-(9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)[1,1′-Biphenyl]-4-Carboxamide]
CAS: 12227-50-8 · C54H32N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 12227-50-8
- Molecular Formula
- C54H32N4O6
- Molecular Mass
- 832.87 g/mol
Identifiers
CAS Registry Number
12227-50-8
SMILES
O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccc(-c2ccc(N=Nc3ccc(-c4ccc(C(=O)Nc5cccc6c5C(=O)c5ccccc5C6=O)cc4)cc3)cc2)cc1
InChI Key
AJDUTMFFZHIJEM-UHFFFAOYSA-N
InChI
InChI=1S/C54H32N4O6/c59-49-39-7-1-3-9-41(39)51(61)47-43(49)11-5-13-45(47)55-53(63)35-19-15-31(16-20-35)33-23-27-37(28-24-33)57-58-38-29-25-34(26-30-38)32-17-21-36(22-18-32)54(64)56-46-14-6-12-44-48(46)52(62)42-10-4-2-8-40(42)50(44)60/h1-30H,(H,55,63)(H,56,64)
Names and Synonyms
- 4′,4′′′-(1,2-Diazenediyl)Bis[N-(9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)[1,1′-Biphenyl]-4-Carboxamide] Synonym
- [1,1′-Biphenyl]-4-carboxamide, 4′,4′′′-(1,2-diazenediyl)bis[N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)- Synonym
- C.I. Vat Yellow 33 Synonym
- [1,1′-Biphenyl]-4-carboxamide, 4′,4′′′-azobis[N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)- Synonym
- 4′,4′′′-(1,2-Diazenediyl)bis[N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)[1,1′-biphenyl]-4-carboxamide] Synonym
- Nihonthrene Yellow 3GC Synonym
- Tinon Yellow 2G-F Synonym
- C.I. 65429 Synonym
- Indanthren Yellow F 3GC Synonym
- Vat Yellow 33 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 832.87 g/mol | CAS Common Chemistry |
| 832.8720000000002 g/mol | RDKit | |
| 832.872 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC=2C(=O)C=3C=CC=CC3C(=O)C12)C4=CC=C(C=C4)C5=CC=C(N=NC6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)NC8=CC=CC=9C(=O)C=%10C=CC=CC%10C(=O)C89)C=C5 | CAS Common Chemistry |
| InChI | InChI=1S/C54H32N4O6/c59-49-39-7-1-3-9-41(39)51(61)47-43(49)11-5-13-45(47)55-53(63)35-19-15-31(16-20-35)33-23-27-37(28-24-33)57-58-38-29-25-34(26-30-38)32-17-21-36(22-18-32)54(64)56-46-14-6-12-44-48(46)52(62)42-10-4-2-8-40(42)50(44)60/h1-30H,(H,55,63)(H,56,64) | CAS Common Chemistry |
| InChI Key | InChIKey=AJDUTMFFZHIJEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4′,4′′′-(1,2-Diazenediyl)bis[N-(9,10-dihydro-9,10-dioxo-1-anthracenyl)[1,1′-biphenyl]-4-carboxamide] | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 8 | RDKit |
| Topological Polar Surface Area | 151.2 Ų | RDKit |
| LogP | 11.491399999999986 | RDKit |
| 11.4914 | RDKit | |
| Molar Refractivity | 243.3363999999995 cm³/mol | RDKit |
| Ring Count | 10 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 832.232184744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 832.87 g/mol. Edit any field — others recompute live.
