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Molecule
Pigment Black 32
CAS: 83524-75-8 · C40H26N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 83524-75-8
- Molecular Formula
- C40H26N2O6
- Molecular Mass
- 630.66 g/mol
Identifiers
CAS Registry Number
83524-75-8
SMILES
COc1ccc(CN2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(Cc2ccc(OC)cc2)C6=O)cc1
InChI Key
LQDAMBYDGRGJGA-UHFFFAOYSA-N
InChI
InChI=1S/C40H26N2O6/c1-47-23-7-3-21(4-8-23)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-22-5-9-24(48-2)10-6-22)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3
Names and Synonyms
- Pigment Black 32 Synonym
- Anthra[2,1,9-def:6,5,10-d'e'f′]diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis[(4-methoxyphenyl)methyl]- Synonym
- 2,9-Bis[(4-methoxyphenyl)methyl]anthra[2,1,9-def:6,5,10-d'e'f′]diisoquinoline-1,3,8,10(2H,9H)-tetrone Synonym
- N,N′-Bis(4-methoxybenzyl)perylene-3,4:9,10-bis(dicarboximide) Synonym
- C.I. 71133 Synonym
- C.I. Pigment Black 32 Synonym
- Pigment Black 32 Synonym
- Paliogen Black L 0086 Synonym
- PDI-32 Synonym
- HPP Black 8230 Synonym
- N,N′-Bis(4-methoxybenzyl)perylene-3,4,9,10-bis(dicarboximide) Synonym
- Black L 0086 Synonym
- 2,9-Bis(4-methoxybenzyl)anthra[2,1,9-def:6,5,10-d'e'f′]diisoquinoline-1,3,8,10(2H,9H)-tetraone Synonym
- Perylene Black 32 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 630.66 g/mol | CAS Common Chemistry |
| 630.6560000000004 g/mol | RDKit | |
| 630.656 g/mol | RDKit | |
| 632.672 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C2=CC=C3C4=CC=C5C(=O)N(C(=O)C6=CC=C(C=7C=CC(C(=O)N1CC8=CC=C(OC)C=C8)=C2C37)C4=C56)CC9=CC=C(OC)C=C9 | CAS Common Chemistry |
| InChI | InChI=1S/C40H26N2O6/c1-47-23-7-3-21(4-8-23)19-41-37(43)29-15-11-25-27-13-17-31-36-32(40(46)42(39(31)45)20-22-5-9-24(48-2)10-6-22)18-14-28(34(27)36)26-12-16-30(38(41)44)35(29)33(25)26/h3-18H,19-20H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LQDAMBYDGRGJGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187-188 °C | CAS Common Chemistry |
| Name | Pigment Black 32 | CAS Common Chemistry |
| Heavy Atom Count | 48 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 93.22 Ų | RDKit |
| 92.76 Ų | chempirical lib | |
| LogP | 7.346800000000006 | RDKit |
| 7.3468 | RDKit | |
| Molar Refractivity | 182.04799999999966 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 630.1790865520001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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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 = 630.66 g/mol. Edit any field — others recompute live.
