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72389-80-1

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Basic Information
CAS No.: 72389-80-1
Name: 6'-(diethylamino)-2'-[(dimethylphenyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
Article Data: 67
Molecular Structure:
Molecular Structure of 72389-80-1 (6'-(diethylamino)-2'-[(dimethylphenyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one)
Formula: C33H32N2O3
Molecular Weight: 504.62
Synonyms: YamamotoBlack 173;6'-(Diethylamino)-2'-[(2,3-dimethylphenyl)amino]-3'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one;6'-(diethylamino)-2'-[(dimethylphenyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one;
EINECS: 276-629-1
Density: 1.27 g/cm3
Boiling Point: 683.4 °C at 760 mmHg
Flash Point: 367.1 °C
PSA: 50.80000
LogP: 7.84260
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Specification

The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,6'-(diethylamino)-2'-[(dimethylphenyl)amino]-3'-methyl-, with the CAS registry number 72389-80-1, is also known as 6'-(Diethylamino)-2'-[(2,3-dimethylphenyl)amino]-3'-methyl-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one. Its EINECS number is 276-629-1. This chemical's molecular formula is C33H32N2O3 and molecular weight is 504.62. What's more, its systematic name is 6'-diethylamino-2'-[(2,3-dimethylphenyl)amino]-3'-methyl-spiro[isobenzofuran-3,9'-xanthene]-1-one. 

Physical properties of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,6'-(diethylamino)-2'-[(dimethylphenyl)amino]-3'-methyl- are: (1)ACD/LogP: 7.59; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.47; (4)ACD/LogD (pH 7.4): 7.59; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 5; (8)Polar Surface Area: 50.8 Å2; (9)Index of Refraction: 1.678; (10)Molar Refractivity: 149.56 cm3; (11)Molar Volume: 396.6 cm3; (12)Polarizability: 59.29×10-24 cm3; (13)Surface Tension: 61.1 dyne/cm; (14)Density: 1.27 g/cm3; (15)Flash Point: 367.1 °C; (16)Enthalpy of Vaporization: 100.24 kJ/mol; (17)Boiling Point: 683.4 °C at 760 mmHg; (18)Vapour Pressure: 1.57E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCN(CC)c1ccc6c(c1)Oc3cc(C)c(Nc2cccc(C)c2C)cc3C56OC(=O)c4ccccc45
(2)InChI: InChI=1/C33H32N2O3/c1-6-35(7-2)23-15-16-26-31(18-23)37-30-17-21(4)29(34-28-14-10-11-20(3)22(28)5)19-27(30)33(26)25-13-9-8-12-24(25)32(36)38-33/h8-19,34H,6-7H2,1-5H3
(3)InChIKey: ONMXOWSAZNYHGE-UHFFFAOYAC