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32220-82-9

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Basic Information
CAS No.: 32220-82-9
Name: 1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis[3-acetyl-4-aminoanthraquinone]
Molecular Structure:
Molecular Structure of 32220-82-9 (1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis[3-acetyl-4-aminoanthraquinone])
Formula: C41H27N7O6
Molecular Weight: 713.709
Synonyms: Anthraquinone,1,1'-[(6-phenyl-s-triazine-2,4-diyl)diimino]bis[3-acetyl-4-amino- (6CI,8CI);
EINECS: 250-961-7
Density: 1.507 g/cm3
Boiling Point: 1051.8 °C at 760 mmHg
Flash Point: 589.9 °C
PSA: 217.19000
LogP: 7.45460
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Specification

The 9,10-Anthracenedione,1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis[3-acetyl-4-amino-, with the CAS registry number 32220-82-9, is also known as 1,1'-((6-Phenyl-1,3,5-triazine-2,4-diyl)diimino)bis(3-acetyl-4-aminoanthraquinone). It belongs to the product category of Organics. Its EINECS registry number is 250-961-7. This chemical's molecular formula is C41H27N7O6 and molecular weight is 713.69638. Its IUPAC name is called 2-acetyl-4-[[4-[(3-acetyl-4-amino-9,10-dioxoanthracen-1-yl)amino]-6-phenyl-1,3,5-triazin-2-yl]amino]-1-aminoanthracene-9,10-dione.

Physical properties of 9,10-Anthracenedione,1,1'-[(6-phenyl-1,3,5-triazine-2,4-diyl)diimino]bis[3-acetyl-4-amino-: (1)ACD/LogP: 7.85; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 7.84; (4)ACD/LogD (pH 7.4): 7.85; (5)ACD/BCF (pH 5.5): 539669.25; (6)ACD/BCF (pH 7.4): 539943.63; (7)ACD/KOC (pH 5.5): 441128; (8)ACD/KOC (pH 7.4): 441352.31; (9)#H bond acceptors: 13; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.772; (13)Molar Refractivity: 197.22 cm3; (14)Molar Volume: 473.3 cm3; (15)Surface Tension: 87.2 dyne/cm; (16)Density: 1.507 g/cm3; (17)Flash Point: 589.9 °C; (18)Enthalpy of Vaporization: 154.28 kJ/mol; (19)Boiling Point: 1051.8 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1=CC(=C2C(=C1N)C(=O)C3=CC=CC=C3C2=O)NC4=NC(=NC(=N4)C5=CC=CC=C5)NC6=C7C(=C(C(=C6)C(=O)C)N)C(=O)C8=CC=CC=C8C7=O
(2)InChI: InChI=1S/C41H27N7O6/c1-18(49)25-16-27(29-31(33(25)42)37(53)23-14-8-6-12-21(23)35(29)51)44-40-46-39(20-10-4-3-5-11-20)47-41(48-40)45-28-17-26(19(2)50)34(43)32-30(28)36(52)22-13-7-9-15-24(22)38(32)54/h3-17H,42-43H2,1-2H3,(H2,44,45,46,47,48)
(3)InChIKey: QHUKBYLVVVMGRT-UHFFFAOYSA-N