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Molecule
Solvent Blue 104
CAS: 116-75-6 · C32H30N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116-75-6
- Molecular Formula
- C32H30N2O2
- Molecular Mass
- 474.60 g/mol
Identifiers
CAS Registry Number
116-75-6
SMILES
Cc1cc(C)c(Nc2ccc(Nc3c(C)cc(C)cc3C)c3c2C(=O)c2ccccc2C3=O)c(C)c1
InChI Key
DMDRBXCDTZRMHZ-UHFFFAOYSA-N
InChI
InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3
Names and Synonyms
- Solvent Blue 104 Common Name
- 9,10-Anthracenedione, 1,4-bis[(2,4,6-trimethylphenyl)amino]- Synonym
- Anthraquinone, 1,4-bis(2,4,6-trimethylanilino)- Synonym
- 1,4-Bis[(2,4,6-trimethylphenyl)amino]-9,10-anthracenedione Synonym
- 1,4-Bis(2,4,6-trimethylanilino)anthraquinone Synonym
- 1,4-Dimesidinoanthraquinone Synonym
- Fat Soluble Brilliant Blue Anthraquinone Synonym
- C.I. 61568 Synonym
- C.I. Solvent Blue 104 Synonym
- Nitro Fast Blue 2B Synonym
- Solvent Blue 104 Synonym
- Estofil Blue S-RBL Synonym
- 1,4-Bis(mesitylamino)anthraquinone Synonym
- Sandoplast Blue 2B Synonym
- 1,4-Bis(2,4,6-trimethylanilino)-9,10-anthraquinone Synonym
- Polysynthren Blue RBL Synonym
- NSC 135500 Synonym
- Sandoplast Blue 2BP Synonym
- Keyplast Blue KR Synonym
- Solvaperm Blue 2B Synonym
- KP Plast Blue GR Synonym
- 1,4-Bis[(2,4,6-trimethylphenyl)amino]anthracene-9,10-dione Synonym
- FS Blue 1547 Synonym
- 1,4-Bis(2,4,6-trimethylphenylamino)-9,10-anthraquinone Synonym
- Optica Global PRT Blue Synonym
- Optica Global PRT Blue Toner Synonym
- 1,4-Bis(2,4,6-trimethylanilino)anthracene-9,10-dione Synonym
- Oracet Blue 690 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 474.60 g/mol | CAS Common Chemistry |
| 474.6040000000003 g/mol | RDKit | |
| 474.604 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=C(NC=4C(=CC(=CC4C)C)C)C13)NC=5C(=CC(=CC5C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H30N2O2/c1-17-13-19(3)29(20(4)14-17)33-25-11-12-26(34-30-21(5)15-18(2)16-22(30)6)28-27(25)31(35)23-9-7-8-10-24(23)32(28)36/h7-16,33-34H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DMDRBXCDTZRMHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236.5-237.5 °C | CAS Common Chemistry |
| Name | Solvent Blue 104 | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 58.199999999999996 Ų | RDKit |
| 58.2 Ų | RDKit | |
| LogP | 7.799720000000007 | RDKit |
| 7.7997 | RDKit | |
| Molar Refractivity | 147.6203999999998 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 474.23072819999993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 474.60 g/mol. Edit any field — others recompute live.
