Vat Red F3B (12227-47-3)

The CAS register number of Vat Red 31 is 12227-47-3. It also can be called as 2,2'-(1,3,4-Oxadiazole-2,5-diyl)bis(1-aminoanthracene-9,10-dione) and the IUPAC name about this chemical is 1-amino-2-[5-(1-amino-9,10-dioxoanthracen-2-yl)-1,3,4-oxadiazol-2-yl]anthracene-9,10-dione. The molecular formula about this chemical is C₃₀H₁₆N₄O₅ and the molecular weight is 512.47.

Physical properties about Vat Red 31 are: (1)ACD/LogP: 8.50; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 8.5; (4)ACD/LogD (pH 7.4): 8.5; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 998419.06; (8)ACD/KOC (pH 7.4): 998419.06; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 113.68Ų; (13)Index of Refraction: 1.761; (14)Molar Refractivity: 137.22 cm³; (15)Molar Volume: 333 cm³; (16)Polarizability: 54.39x10^-24cm³; (17)Surface Tension: 84.7 dyne/cm; (18)Enthalpy of Vaporization: 126.89 kJ/mol; (19)Boiling Point: 873.1 °C at 760 mmHg; (20)Vapour Pressure: 5.9E-31 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C6c5ccc(c1nnc(o1)c3c(c2C(=O)c4ccccc4C(=O)c2cc3)N)c(N)c5C(=O)c7ccccc67
(2)InChI: InChI=1/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2
(3)InChIKey: HFLBGLHPZPFPAU-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2
(5)Std. InChIKey: HFLBGLHPZPFPAU-UHFFFAOYSA-N