9,10-Anthracenedione,1-(methylamino)-4-[(3-methylphenyl)amino]- (6408-50-0)

The Solvent Blue 63, with the CAS registry number 6408-50-0, is also known as 1-(Methylamino)-4-[(3-methylphenyl)amino]-9,10-anthraquinone. It belongs to the product categories of Organics and Solvent Dyestuff. Its EINECS registry number is 229-059-2. This chemical's molecular formula is C₂₂H₁₈N₂O₂ and molecular weight is 342.39. What's more, its IUPAC name is 1-(Methylamino)-4-(3-methylanilino)anthracene-9,10-dione and systematic name is called 1-(Methylamino)-4-[(3-methylphenyl)amino]anthracene-9,10-dione.

Physical properties about Solvent Blue 63 are: (1) ACD/LogP: 3.57; (2) # of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.55; (4) ACD/LogD (pH 7.4): 3.57; (5) ACD/BCF (pH 5.5): 289.42; (6) ACD/BCF (pH 7.4): 305.29; (7) ACD/KOC (pH 5.5): 1981.04; (8) ACD/KOC (pH 7.4): 2089.65; (9) #H bond acceptors: 4; (10) #H bond donors: 2; (11) #Freely Rotating Bonds: 3; (12) Polar Surface Area: 40.62 Å²; (13) Index of Refraction: 1.715; (14) Molar Refractivity: 102.47 cm³; (15) Molar Volume: 260.8 cm³; (16) Surface Tension: 64.7 dyne/cm; (17) Density: 1.312 g/cm³; (18) Flash Point: 199.1 °C; (19) Enthalpy of Vaporization: 85.06 kJ/mol; (20) Boiling Point: 566.4 °C at 760 mmHg; (21) Vapour Pressure: 7.52E-13 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C2c1ccccc1C(=O)c3c2c(ccc3NC)Nc4cc(ccc4)C
(2) InChI: InChI=1/C22H18N2O2/c1-13-6-5-7-14(12-13)24-18-11-10-17(23-2)19-20(18)22(26)16-9-4-3-8-15(16)21(19)25/h3-12,23-24H,1-2H3
(3) InChIKey: GBAJQXFGDKEDBM-UHFFFAOYAO