Solvent Green 28 (28198-05-2)

The Solvent Green 28 with the cas number 28198-05-2 is also called 9,10-anthracenedione, 1,4-bis[(4-butylphenyl)amino]-5,8-dihydroxy-. Both the systematic name and IUPAC name are 1,4-bis(4-butylanilino)-5,8-dihydroxyanthracene-9,10-dione. Its EINECS registry number is 248-895-9. The molecular formula is C₃₄H₃₄N₂O₄.

The properties of the chemical are: (1)ACD/LogP: 9.68; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 9.65; (4)ACD/LogD (pH 7.4): 8.83; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 4097116; (8)ACD/KOC (pH 7.4): 624544.25; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 59.08 Å²; (13)Index of Refraction: 1.681; (14)Molar Refractivity: 158.81 cm³; (15)Molar Volume: 419.6 cm³; (16)Polarizability: 62.95×10^-24cm³; (17)Surface Tension: 63.1 dyne/cm; (18)Enthalpy of Vaporization: 108.49 kJ/mol; (19)Vapour Pressure: 3.11×10^-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c2c(c(Nc1ccc(cc1)CCCC)ccc2Nc3ccc(cc3)CCCC)C(=O)c5c4c(O)ccc5O
(2)InChI: InChI=1/C34H34N2O4/c1-3-5-7-21-9-13-23(14-10-21)35-25-17-18-26(36-24-15-11-22(12-16-24)8-6-4-2)30-29(25)33(39)31-27(37)19-20-28(38)32(31)34(30)40/h9-20,35-38H,3-8H2,1-2H3
(3)InChIKey: KTEFLEFPDDQMCB-UHFFFAOYAZ