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41611-76-1

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Basic Information
CAS No.: 41611-76-1
Name: 1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone
Molecular Structure:
Molecular Structure of 41611-76-1 (1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone)
Formula: C32H30N2O2
Molecular Weight: 474.602
Synonyms: 1,4-bis[(2-ethyl-6-methyl-phenyl)amino]anthracene-9,10-dione;Solvent blue 3R;1,4-bis[(2-ethyl-6-methylphenyl)amino]anthracene-9,10-dione;9,10-anthracenedione, 1,4-bis[(2-ethyl-6-methylphenyl)amino]-;1,4-Bis[(2-ethyl-6-methylphenyl)amino]-9,10-anthraquinone;1,4-bis[(2-ethyl-6-methylphenyl)amino]anthraquinone;
EINECS: 255-460-7
Density: 1.218 g/cm3
Boiling Point: 616.2 °C at 760 mmHg
Flash Point: 158.3 °C
Solubility: 20μg/L at 20℃
PSA: 58.20000
LogP: 7.83680
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Specification

The 1,4-Bis((2-ethyl-6-methylphenyl)amino)anthraquinone, with the CAS registry number 41611-76-1, is also known as 1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid. Its EINECS number is 255-460-7. This chemical's molecular formula is C32H30N2O2 and molecular weight is 474.59. What's more, its systematic name is 1,4-bis[(2-ethyl-6-methylphenyl)amino]anthracene-9,10-dione.

Physical properties of 1,4-Bis((2-ethyl-6-methylphenyl)amino)anthraquinone are: (1)ACD/LogP: 7.39; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.39; (4)ACD/LogD (pH 7.4): 7.39; (5)ACD/BCF (pH 5.5): 243157.2; (6)ACD/BCF (pH 7.4): 243157.2; (7)ACD/KOC (pH 5.5): 249340.53; (8)ACD/KOC (pH 7.4): 249340.53; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 40.62 Å2; (13)Index of Refraction: 1.674; (14)Molar Refractivity: 146.16 cm3; (15)Molar Volume: 389.3 cm3; (16)Polarizability: 57.94×10-24 cm3; (17)Surface Tension: 56.7 dyne/cm; (18)Density: 1.218 g/cm3; (19)Flash Point: 158.3 °C; (20)Enthalpy of Vaporization: 91.4 kJ/mol; (21)Boiling Point: 616.2 °C at 760 mmHg; (22)Vapour Pressure: 4.08E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=C2c1ccccc1C(=O)c3c2c(ccc3Nc4c(cccc4CC)C)Nc5c(cccc5CC)C
(2)InChI: InChI=1/C32H30N2O2/c1-5-21-13-9-11-19(3)29(21)33-25-17-18-26(34-30-20(4)12-10-14-22(30)6-2)28-27(25)31(35)23-15-7-8-16-24(23)32(28)36/h7-18,33-34H,5-6H2,1-4H3
(3)InChIKey: NPJJGMRERPXCSE-UHFFFAOYAN