4,4',4''-Tri(1-pyrenyl)triphenylamine

Details:

1.Introduction of 349669-77-8

4,4',4''-Tri(1-pyrenyl)triphenylamine has its systematic name of 4-pyren-1-yl-N,N-bis(4-pyren-1-ylphenyl)aniline, and its CAS registry number is 349669-77-8. It has many synonyms of 4-(1-pyrenyl)-N,N-bis[4-(1-pyrenyl)phenyl]benzenamine, 4,4',4''-Tri(1-pyrenyl)triphenylamine, TPyPA, 4-(1-pyrenyl)-N,N-bi, tris[4-(pyrenyl)-phenyl]amine, TPyPA , 4,4',4''-tri(1-pyrenyl)triphenylaMine, tris[4-(pyrenyl)-phenyl]amine/TPyPA.

2.Properties of 349669-77-8

ACD/LogP: 19.458
# of Rule of 5 Violations: 2
ACD/LogD (pH 5.5): 19.46
ACD/LogD (pH 7.4): 19.46
ACD/BCF (pH 5.5): 1000000.00
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/KOC (pH 7.4): 10000000.00
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
Polar Surface Area: 3.24 ?²
Index of Refraction: 1.889
Molar Refractivity: 292.507 cm³
Molar Volume: 634.082 cm³
Polarizability: 115.959 10-24cm³
Surface Tension: 68.7 dyne/cm
Density: 1.334 g/cm³

3.Structure Descriptors of 349669-77-8

(1)InChI: InChI=1S/C66H39N/c1-4-43-10-13-49-22-34-55(58-37-25-46(7-1)61(43)64(49)58)40-16-28-52(29-17-40)67(53-30-18-41(19-31-53)56-35-23-50-14-11-44-5-2-8-47-26-38-59(56)65(50)62(44)47)54-32-20-42(21-33-54)57-36-24-51-15-12-45-6-3-9-48-27-39-60(57)66(51)63(45)48/h1-39H
(2)InChIKey: SKODVKMYBGXHOZ-UHFFFAOYSA-N
(3)Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C5=CC=C(C=C5)N(C6=CC=C(C=C6)C7=
C8C=CC9=CC=CC1=C9C8=C(C=C1)C=C7)C1=CC=C(C=C1)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1