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94109-23-6

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Basic Information
CAS No.: 94109-23-6
Name: 1-[(5,7-dichloro-1,9-dihydro-9-oxo-2-phenylpyrazolo[5,1-b]quinazolin-3-yl)azo]anthraquinone
Molecular Structure:
Molecular Structure of 94109-23-6 (1-[(5,7-dichloro-1,9-dihydro-9-oxo-2-phenylpyrazolo[5,1-b]quinazolin-3-yl)azo]anthraquinone)
Formula: C30H15Cl2N5O3
Molecular Weight: 564.3778
Synonyms: 9,10-Anthracenedione,1-[(5,7-dichloro-1,9-dihydro-9-oxo-2-phenylpyrazolo[5,1-b]quinazolin-3-yl)azo]-(9CI);
EINECS: 302-462-1
Density: 1.58 g/cm3
Boiling Point: 796 °C at 760 mmHg
Flash Point: 435.2 °C
PSA: 105.78000
LogP: 5.06950
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Specification

The 9,10-Anthracenedione,1-[2-(5,7-dichloro-1,9-dihydro-9-oxo-2-phenylpyrazolo[5,1-b]quinazolin-3-yl)diazenyl]-, with the CAS registry number 94109-23-6, is also known as 1-((5,7-Dichloro-1,9-dihydro-9-oxo-2-phenylpyrazolo(5,1-b)quinazolin-3-yl)azo)anthraquinone. Its EINECS registry number is 302-462-1. This chemical's molecular formula is C30H15Cl2N5O3 and molecular weight is 564.3778. Its systematic name is called 1-[(5,7-dichloro-9-oxo-2-phenyl-1H-pyrazolo[5,1-b]quinazolin-3-yl)azo]anthracene-9,10-dione.

Physical properties of 9,10-Anthracenedione,1-[2-(5,7-dichloro-1,9-dihydro-9-oxo-2-phenylpyrazolo[5,1-b]quinazolin-3-yl)diazenyl]-: (1)ACD/LogP: 7.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.18; (4)ACD/LogD (pH 7.4): 7.3; (5)#H bond acceptors: 8; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 3; (8)Index of Refraction: 1.793; (9)Molar Refractivity: 150.89 cm3; (10)Molar Volume: 355.1 cm3; (11)Surface Tension: 67.2 dyne/cm; (12)Density: 1.58 g/cm3; (13)Flash Point: 435.2 °C; (14)Enthalpy of Vaporization: 115.76 kJ/mol; (15)Boiling Point: 796 °C at 760 mmHg; (16)Vapour Pressure: 2.46E-25 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C6c5cccc(N=N\C3=C(\NN2C3=Nc1c(Cl)cc(Cl)cc1C2=O)c4ccccc4)c5C(=O)c7ccccc67
(2)InChI: InChI=1/C30H15Cl2N5O3/c31-16-13-20-25(21(32)14-16)33-29-26(24(36-37(29)30(20)40)15-7-2-1-3-8-15)35-34-22-12-6-11-19-23(22)28(39)18-10-5-4-9-17(18)27(19)38/h1-14,36H
(3)InChIKey: KXPOFBJZOCBLSG-UHFFFAOYAR