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| CAS No.: | 213670-22-5 |
|---|---|
| Name: | 7-(2,2-Diphenylethenyl)-1,2,3,3a,4,8b-hexahydro-4-(4-methylphenyl)-cyclopent[b]indole |
| Molecular Structure: | |
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| Formula: | C32H29N |
| Molecular Weight: | 427.59 |
| Synonyms: | 7-(2,2-Diphenylethenyl)-1,2,3,3a,4,8b-hexahydro-4-(4-methylphenyl)-cyclopent[b]indole;TC-010310;S14-0913;Cyclopent[b]indole, 7-(2,2-diphenylethenyl)-1,2,3,3a,4,8b-hexahydro-4-(4-methylphenyl)-; |
| Density: | 1.143 g/cm3 |
| Boiling Point: | 569.652 °C at 760 mmHg |
| Flash Point: | 254.183 °C |
| PSA: | 3.24000 |
| LogP: | 8.43670 |
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Specification
The 7-(2,2-Diphenylethenyl)-1,2,3,3a,4,8b-hexahydro-4-(4-methylphenyl)cyclopent[b]indole, with the CAS registry number 213670-22-5, is also known as Cyclopent[b]indole, 7-(2,2-diphenylethenyl)-1,2,3,3a,4,8b-hexahydro-4-(4-methylphenyl)-. This chemical's molecular formula is C32H29N and molecular weight is 427.59. Its IUPAC name and systematic name are the same which is called 7-(2,2-diphenylethenyl)-4-(4-methylphenyl)-2,3,3a,8b-tetrahydro-1H-cyclopenta[b]indole.
Physical properties of 7-(2,2-Diphenylethenyl)-1,2,3,3a,4,8b-hexahydro-4-(4-methylphenyl)cyclopent[b]indole: (1)ACD/LogP: 7.92; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.915; (4)ACD/LogD (pH 7.4): 7.915; (5)ACD/BCF (pH 5.5): 610188.875; (6)ACD/BCF (pH 7.4): 610339.625; (7)ACD/KOC (pH 5.5): 481698.188; (8)ACD/KOC (pH 7.4): 481817.219; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.666; (13)Molar Refractivity: 138.972 cm3; (14)Molar Volume: 373.938 cm3; (15)Surface Tension: 48.63 dyne/cm; (16)Density: 1.143 g/cm3; (17)Flash Point: 254.183 °C; (18)Enthalpy of Vaporization: 85.46 kJ/mol; (19)Boiling Point: 569.652 °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: CC1=CC=C(C=C1)N2C3CCCC3C4=C2C=CC(=C4)C=C(C5=CC=CC=C5)C6=CC=CC=C6
(2)InChI: InChI=1S/C32H29N/c1-23-15-18-27(19-16-23)33-31-14-8-13-28(31)30-22-24(17-20-32(30)33)21-29(25-9-4-2-5-10-25)26-11-6-3-7-12-26/h2-7,9-12,15-22,28,31H,8,13-14H2,1H3
(3)InChIKey: QZEOZXJABDDEGH-UHFFFAOYSA-N