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Vat Red F3B(CAS No. 12227-47-3)

Vat Red F3B C30H16N4O5 (cas 12227-47-3) Molecular Structure

12227-47-3 Structure

Identification and Related Records

【Name】
Vat Red F3B
【CAS Registry number】
12227-47-3
【Synonyms】
Vat Red F3B
【EINECS(EC#)】
258-029-1
【Molecular Formula】
C30H16N4O5 (Products with the same molecular formula)
【Molecular Weight】
512.47
【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
【Canonical SMILES】
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C4=NN=C(O4)C5=C(C6=C(C=C5)C(=O)C7=CC=CC=C7C6=O)N)N
【MOL File】
12227-47-3.mol

Chemical and Physical Properties

【Density】
1.538 g/cm3
【Boiling Point】
873.1 °C at 760 mmHg
【Vapour】
5.9E-31mmHg at 25°C
【Refractive Index】
1.761
【Flash Point】
873.1 °C at 760 mmHg
【Computed Properties】
Molecular Weight:512.47184 [g/mol]
Molecular Formula:C30H16N4O5
XLogP3-AA:4.7
H-Bond Donor:2
H-Bond Acceptor:7
Rotatable Bond Count:2
Tautomer Count:31
Exact Mass:512.11207
MonoIsotopic Mass:512.11207
Topological Polar Surface Area:159
Heavy Atom Count:39
Formal Charge:0
Complexity:970
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Cation Count:2
Feature 3D Ring Count:7
Effective Rotor Count:2
Conformer Sampling RMSD:0.8
CID Conformer Count:21

Safety and Handling

【Specification】

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: 113.68Å2; (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

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