3,3'-[5'-[3-(3-Pyridinyl)phenyl][1,1':3',1''-terphenyl]-3,3''-diyl]bispyridine

Details:

1.Introduction of 921205-03-0

3,3'-[5'-[3-(3-Pyridinyl)phenyl][1,1':3',1''-terphenyl]-3,3''-diyl]bispyridine has CAS registry number of 921205-03-0. It has synonyms as 3,3'-[5'-[3-(3-Pyridinyl)phenyl][1,1':3',1''-terphenyl]-3,3''-diyl]bispyridine; TmPyPB; 1,3,5-tri[(3-pyridyl)-phen-3-yl]benzene; TMPyPB , 1,3,5-Tri(M-pyrid-3-yl-phenyl)benzene; 3,3'-(5'-(3-(pyridin-3-yl)phenyl)-[1,1':3',1''-terphenyl]-3,3''-diyl)dipyridine; TM3PyPB; 1,3,5-tri[(3-pyridyl)-phen-3-yl]benzene/TMPyPB; TMPyPB, 1,3,5-tri[(3-pyridyl)-phen-3-yl]benzene.

2.Properties of 921205-03-0

ACD/LogP: 10.532
# of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 10.40
ACD/LogD (pH 7.4): 10.53
ACD/BCF (pH 5.5): 1000000.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 5.5): 9395408.00
ACD/KOC (pH 7.4): 10000000.00
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
Polar Surface Area: 38.67?²
Index of Refraction: 1.65
Molar Refractivity: 168.078 cm³
Molar Volume: 460.813 cm³
Polarizability: 66.631 10-24cm³
Surface Tension: 50.7369995117188 dyne/cm
Density: 1.167 g/cm³
Flash Point: 314.237 °C
Enthalpy of Vaporization: 105.31 kJ/mol
Boiling Point: 748.894 °C at 760 mmHg
Vapour Pressure: 0 mmHg at 25°C

4.Structure Descriptors of 921205-03-0

(1)InChI: InChI=1S/C39H27N3/c1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36/h1-27H
(2)InChIKey: CINYXYWQPZSTOT-UHFFFAOYSA-N
(3)Canonical SMILES: c1cc(cc(c1)c2cc(cc(c2)c3cccc(c3)c4cccnc4)c5cccc(c5)c6cccnc6)c7cccnc7