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4424-87-7

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Basic Information
CAS No.: 4424-87-7
Name: Vat Violet 13
Molecular Structure:
Molecular Structure of 4424-87-7 (Vat Violet 13)
Formula: C28H14N2O4
Molecular Weight: 442.43
Synonyms: Benzo[1,2-c:4,5-c']diacridan-6,9,15,18-tetrone(7CI,8CI);Indanthrene Violet FFBN (6CI);Ahcovat VioletXBNC;Benzadone Violet FFBN;C.I. 68700;Calcoloid VioletBN;Carbanthrene Violet BNX;Cibanone Violet BNA;Mikethren Violet FFBN;Nyanthrene Violet BN;Ponsol Violet BN;
EINECS: 224-600-9
Density: 1.488 g/cm3
Boiling Point: 777.7 °C at 760 mmHg
Flash Point: 269.8 °C
PSA: 99.86000
LogP: 4.45140
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    Molecular Formula C28H14N2O4 Molecular Weight 442.42 CAS Registry Number 4424-87-7 EINECS 224-600-9 NameVat Violet 13Syno…

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Specification

The Vat Violet 13, with CAS registry number 4424-87-7, has the systematic name of benzo[1,2-c:4,5-c']diacridine-6,9,15,18(5H,14H)-tetrone. Besides this, it is also called Nihonthrene Violet BN. And the chemical formula of this chemical is C28H14N2O4. What's more, its EINECS is 224-600-9.

Physical properties of Vat Violet 13: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.09; (4)ACD/LogD (pH 7.4): 4.09; (5)ACD/BCF (pH 5.5): 762.25; (6)ACD/BCF (pH 7.4): 762.25; (7)ACD/KOC (pH 5.5): 4023.54; (8)ACD/KOC (pH 7.4): 4023.54; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 74.76 Å2; (13)Index of Refraction: 1.746; (14)Molar Refractivity: 120.71 cm3; (15)Molar Volume: 297.4 cm3; (16)Polarizability: 47.85×10-24cm3; (17)Surface Tension: 69.8 dyne/cm; (18)Enthalpy of Vaporization: 113.18 kJ/mol; (19)Vapour Pressure: 4E-24 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4c7ccccc7Nc3c2C(=O)c1ccc6c(c1C(=O)c2ccc34)Nc5ccccc5C6=O
(2)InChI: InChI=1/C28H14N2O4/c31-25-13-5-1-3-7-19(13)29-23-17(25)11-9-15-21(23)27(33)16-10-12-18-24(22(16)28(15)34)30-20-8-4-2-6-14(20)26(18)32/h1-12H,(H,29,31)(H,30,32)
(3)InChIKey: KLCBMAACUWYFIZ-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-19(13)29-23-17(25)11-9-15-21(23)27(33)16-10-12-18-24(22(16)28(15)34)30-20-8-4-2-6-14(20)26(18)32/h1-12H,(H,29,31)(H,30,32)
(5)Std. InChIKey: KLCBMAACUWYFIZ-UHFFFAOYSA-N