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Vat Red 14(CAS No. 8005-56-9)

Vat Red 14 C26H12N4O2 (cas 8005-56-9) Molecular Structure

8005-56-9 Structure

Identification and Related Records

【Name】
Vat Red 14
【CAS Registry number】
8005-56-9
【Synonyms】
Bisbenzimidazobenzo[lmn][3,8]phenanthrolinedione
C.I. 71110
Fenanthren Scarlet 4G
Indanthrene Scarlet GG
Mikethren ScarletGG
Paradone Scarlet 2G
Phenanthrene Scarlet 4G
C.I. Vat Red 14
【EINECS(EC#)】
232-340-2
【Molecular Formula】
C26H12N4O2 (Products with the same molecular formula)
【Molecular Weight】
412.4
【Inchi】
InChI=1/C26H12N4O2/c31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H
【Canonical SMILES】
C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=C5C6=C(C=CC3=C46)C7=NC8=CC=CC=C8N7C5=O
【MOL File】
8005-56-9.mol

Chemical and Physical Properties

【Density】
1.66 g/cm3
【Boiling Point】
906.7 ºC at 760 mmHg
【Flash Point】
502.2ºC
【Computed Properties】
Molecular Weight:412.39908 [g/mol]
Molecular Formula:C26H12N4O2
XLogP3-AA:4.8
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:0
Exact Mass:412.096026
MonoIsotopic Mass:412.096026
Topological Polar Surface Area:69.8
Heavy Atom Count:32
Formal Charge:0
Complexity:780
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:2
Feature 3D Ring Count:8
Effective Rotor Count:0
Conformer Sampling RMSD:0.6
CID Conformer Count:1

Safety and Handling

【Specification】

The Vat Red 14 with its cas register number is 8005-56-9. It also can be called as Bisbenzimidazobenzo[lmn][3,8]phenanthrolinedione and the Systematic name about this chemical is bisbenzimidazo[2,1-b:1',2'-j]benzo[lmn][3,8]phenanthroline-6,9-dione.

Physical properties about Vat Red 14 are: (1)ACD/LogP: 5.89; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.88; (4)ACD/LogD (pH 7.4): 5.89; (5)ACD/BCF (pH 5.5): 17134.33; (6)ACD/BCF (pH 7.4): 17653.33; (7)ACD/KOC (pH 5.5): 37021.89; (8)ACD/KOC (pH 7.4): 38143.28; (9)#H bond acceptors: 6; (10)Polar Surface Area: 69.78Å2; (11)Index of Refraction: 1.924; (12)Molar Refractivity: 117.7 cm3; (13)Molar Volume: 248.2 cm3; (14)Polarizability: 46.66x10-24cm3; (15)Surface Tension: 78.5 dyne/cm; (16)Enthalpy of Vaporization: 131.88 kJ/mol; (17)Vapour Pressure: 1.05E-33 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)N=C3N2C(=O)C4=CC=C5C6=C(C=CC3=C46)C7=NC8=CC=CC=C8N7C5=O
(2)InChI: InChI=1S/C26H12N4O2/c31-25-15-11-12-16-22-14(24-28-18-6-2-4-8-20(18)30(24)26(16)32)10-9-13(21(15)22)23-27-17-5-1-3-7-19(17)29(23)25/h1-12H
(3)InChIKey: YMEPVPIIHONYLV-UHFFFAOYSA-N

Supplier Location

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