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Molecule
Pigment Yellow 147
CAS: 4118-16-5 · C37H21N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4118-16-5
- Molecular Formula
- C37H21N5O4
- Molecular Mass
- 599.61 g/mol
Identifiers
CAS Registry Number
4118-16-5
SMILES
O=C1c2ccccc2C(=O)c2c(N=c3nc(-c4ccccc4)[nH]c(=Nc4cccc5c4C(=O)c4ccccc4C5=O)[nH]3)cccc21
InChI Key
MVIFQPPFCHUSIH-UHFFFAOYSA-N
InChI
InChI=1S/C37H21N5O4/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-36-40-35(20-10-2-1-3-11-20)41-37(42-36)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42)
Names and Synonyms
- Pigment Yellow 147 Common Name
- 9,10-Anthracenedione, 1,1′-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis- Synonym
- Anthraquinone, 1,1′-[(6-phenyl-s-triazine-2,4-diyl)diimino]di- Synonym
- 1,1′-[(6-Phenyl-1,3,5-triazine-2,4-diyl)diimino]bis[9,10-anthracenedione] Synonym
- Pigment Yellow 147 Synonym
- C.I. Pigment Yellow 147 Synonym
- Cromophtal Yellow AGR Synonym
- Filester Yellow 2648A Synonym
- Filester Yellow RN Synonym
- Kayaset Yellow E-AR Synonym
- C.I. 60645 Synonym
- Filester Yellow RNB Synonym
- PY 147 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 599.61 g/mol | CAS Common Chemistry |
| 599.6060000000002 g/mol | RDKit | |
| 599.606 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=CC13)NC=4N=C(N=C(N4)C=5C=CC=CC5)NC6=CC=CC=7C(=O)C=8C=CC=CC8C(=O)C67 | CAS Common Chemistry |
| InChI | InChI=1S/C37H21N5O4/c43-31-21-12-4-6-14-23(21)33(45)29-25(31)16-8-18-27(29)38-36-40-35(20-10-2-1-3-11-20)41-37(42-36)39-28-19-9-17-26-30(28)34(46)24-15-7-5-13-22(24)32(26)44/h1-19H,(H2,38,39,40,41,42) | CAS Common Chemistry |
| InChI Key | InChIKey=MVIFQPPFCHUSIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pigment Yellow 147 | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 137.47 Ų | RDKit |
| 129.36 Ų | chempirical lib | |
| LogP | 5.420400000000004 | RDKit |
| 5.4204 | RDKit | |
| Molar Refractivity | 168.31839999999968 cm³/mol | RDKit |
| Ring Count | 8 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 599.159354152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 599.61 g/mol. Edit any field — others recompute live.
