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Basic Information
CAS No.: 29329-99-5
Name: 1,2-DIPHENYL-1H-INDOLE-3-CARBALDEHYDE
Molecular Structure:
Molecular Structure of 29329-99-5 (1,2-DIPHENYL-1H-INDOLE-3-CARBALDEHYDE)
Formula: C21H15NO
Molecular Weight: 297.356
Synonyms: Indole-3-carboxaldehyde,1,2-diphenyl- (8CI);1,2-Diphenylindole-3-carboxaldehyde;1,2-diphenyl-1H-indole-3-carbaldehyde;1,2-diphenylindole-3-carbaldehyde;1H-indole-3-carboxaldehyde, 1,2-diphenyl-;Indole-3-carboxaldehyde, 1,2-diphenyl-;
EINECS: 249-562-0
Density: 1.12 g/cm3
Melting Point: 229-230℃
Boiling Point: 424.2 °C at 760 mmHg
Flash Point: 210.3 °C
PSA: 22.00000
LogP: 5.11000
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Specification

The 1H-Indole-3-carboxaldehyde,1,2-diphenyl-, with the CAS registry number 29329-99-5 and EINECS registry number 249-562-0, has the systematic name of 1,2-diphenyl-1H-indole-3-carbaldehyde. And the molecular formula of the chemical is C21H15NO.

The characteristics of 1H-Indole-3-carboxaldehyde,1,2-diphenyl- are as followings: (1)ACD/LogP: 5.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.64; (4)ACD/LogD (pH 7.4): 5.64; (5)ACD/BCF (pH 5.5): 11318.92; (6)ACD/BCF (pH 7.4): 11318.92; (7)ACD/KOC (pH 5.5): 27752.5; (8)ACD/KOC (pH 7.4): 27752.5; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 22 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 93.93 cm3; (15)Molar Volume: 264.6 cm3; (16)Polarizability: 37.24×10-24cm3; (17)Surface Tension: 45 dyne/cm; (18)Density: 1.12 g/cm3; (19)Flash Point: 210.3 °C; (20)Enthalpy of Vaporization: 67.86 kJ/mol; (21)Boiling Point: 424.2 °C at 760 mmHg; (22)Vapour Pressure: 2.11E-07 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc2c1ccccc1n(c2c3ccccc3)c4ccccc4
(2)InChI: InChI=1/C21H15NO/c23-15-19-18-13-7-8-14-20(18)22(17-11-5-2-6-12-17)21(19)16-9-3-1-4-10-16/h1-15H
(3)InChIKey: VSWUURYDUFEIQQ-UHFFFAOYAJ