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12227-47-3 structure

Vat Red F3B

Iupac Name:1-amino-2-[5-(1-amino-9,10-dioxoanthracen-2-yl)-1,3,4-oxadiazol-2-yl]anthracene-9,10-dione
CAS No.:12227-47-3
EINECS(EC#): 258-029-1
Molecular Weight:512.47184
Molecular Formula:C30H16N4O5 (isomer)
1. Names and Identifiers
1.1 Synonyms

12227-47-3 1-amino-2-[5-(1-amino-9,10-dioxoanthracen-2-yl)-1,3,4-oxadiazol-2-yl]anthracene-9,10-dione 2,2'-(1,3,4-Oxadiazole-2,5-diyl)bis(1-aminoanthracene-9,10-dione) 2,2'-(1,3,4-Oxadiazole-2,5-diyl)bis(1-aminoanthraquinone) 2,2'-(1,3,4-OXADIAZOLE-2,5-DIYL)BIS[1-AMINOANTHRAQUINONE] 227V473 52591-25-0 9,10-Anthracenedione, 2,2'-(1,3,4-oxadiazole-2,5-diyl)bis(1-amino- 9,10-Anthracenedione, 2,2'-(1,3,4-oxadiazole-2,5-diyl)bis[1-amino- 9,10-Anthracenedione, 2,2'-(1,3,4-oxadiazole-2,5-diyl)bis[1-amino-2,2'-(1,3,4-oxadiazole-2,5-diyl)bis[1-aminoanthraquinone] ACM52591250 AKOS003620469 C.I. VAT RED 31) C.I.Vat Red 31 C30H16N4O5 CTK8D6104 DTXSID6068771 EINECS 258-029-1 MCULE-8963103234 NS00032535 SCHEMBL11792528 STK083221 T945 Vat Red 31 Vat Red F3B ZINC25559082

1.2 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
1.3 InChkey
HFLBGLHPZPFPAU-UHFFFAOYSA-N
1.4 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
1.5 Isomers 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
2. 3D Conformer
3. Properties
3.1 Density
1.538
3.2 Boiling Point
873.1 °C at 760 mmHg
3.3 Vapour
5.9E-31mmHg at 25°C
3.4 Refractive Index
1.761
3.5 Flash Point
873.1 °C at 760 mmHg
4. Safety and Handling
4.1 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

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

7. Computational chemical data
  • Molecular Weight:512.47184g/mol
  • Molecular Formula:C30H16N4O5
  • Exact Mass:512.11207
  • Monoisotopic Mass:512.11207
  • Complexity:970
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:159
  • Heavy Atom Count:39
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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