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Molecule
1,4-Bis[(2,6-Diethyl-4-Methylphenyl)Amino]-9,10-Anthracenedione
CAS: 32724-62-2 · C36H38N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32724-62-2
- Molecular Formula
- C36H38N2O2
- Molecular Mass
- 530.71 g/mol
Identifiers
CAS Registry Number
32724-62-2
SMILES
CCc1cc(C)cc(CC)c1Nc1ccc(Nc2c(CC)cc(C)cc2CC)c2c1C(=O)c1ccccc1C2=O
InChI Key
IBABXJRXGSAJLQ-UHFFFAOYSA-N
InChI
InChI=1S/C36H38N2O2/c1-7-23-17-21(5)18-24(8-2)33(23)37-29-15-16-30(38-34-25(9-3)19-22(6)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3
Names and Synonyms
- 1,4-Bis[(2,6-Diethyl-4-Methylphenyl)Amino]-9,10-Anthracenedione Systematic Name
- 9,10-Anthracenedione, 1,4-bis[(2,6-diethyl-4-methylphenyl)amino]- Synonym
- Anthraquinone, 1,4-bis(2,6-diethyl-p-toluidino)- Synonym
- 1,4-Bis[(2,6-diethyl-4-methylphenyl)amino]-9,10-anthracenedione Synonym
- 1,4-Bis(2,6-diethyl-4-methylanilino)anthraquinone Synonym
- 1,4-Bis[(2,6-diethyl-4-methylphenyl)amino]anthraquinone Synonym
- N,N′-Bis(2,6-diethyl-4-methylphenyl)-1,4-diaminoanthraquinone Synonym
- Macrolex Blue RR Synonym
- C.I. Solvent Blue 97 Synonym
- Solvent Blue 97 Synonym
- C.I. 615290 Synonym
- Macrolex Blue RR Gran Synonym
- KP Plast Blue R Synonym
- 1,4-Bis[(2,6-diethyl-4-methylphenyl)amino]anthracene-9,10-dione Synonym
- Macrolex Blue 2R Synonym
- M-Blue 2R Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 530.71 g/mol | CAS Common Chemistry |
| 530.7120000000004 g/mol | RDKit | |
| 530.712 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC=4C(=CC(=CC4CC)C)CC)C13)NC=5C(=CC(=CC5CC)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C36H38N2O2/c1-7-23-17-21(5)18-24(8-2)33(23)37-29-15-16-30(38-34-25(9-3)19-22(6)20-26(34)10-4)32-31(29)35(39)27-13-11-12-14-28(27)36(32)40/h11-20,37-38H,7-10H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IBABXJRXGSAJLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Bis[(2,6-diethyl-4-methylphenyl)amino]-9,10-anthracenedione | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 58.199999999999996 Ų | RDKit |
| 58.2 Ų | RDKit | |
| LogP | 8.815640000000002 | RDKit |
| 8.8156 | RDKit | |
| Molar Refractivity | 166.1843999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2778 | RDKit |
| 0.28 | chempirical lib | |
| Exact Mass | 530.2933284559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 530.71 g/mol. Edit any field — others recompute live.
