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CAS 1013405-25-8 3,5-bis(3-(9H-carbazol-9-yl)phenyl)pyridine molecular structure lightbox
CAS RN: 1013405-25-8

3,5-bis(3-(9H-carbazol-9-yl)phenyl)pyridine

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  • Product code: starshine_CAS1013405-25-8
  • Purity/Analytical Methods: >99.0%
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1013405-25-8 / 9-[3-[5-(3-carbazol-9-ylphenyl)-3-pyridinyl]phenyl]carbazole

9,9'-(3,5-Pyridinediyldi-3,1-phenylene)bis(9H-carbazole) | 9,9'-(3,5-Pyridinediyldi-3,1-phenylene)bis[9H-carbazole] | RefChem:312653

Standard CAS: 1013405-25-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1013405-25-8
Multi CAS
Yes
Molecular Formula
C41H27N3
Molecular Weight
561.700000
Exact Mass
561.220498
SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC=CC(=C4)C5=CC(=CN=C5)C6=CC(=CC=C6)N7C8=CC=CC=C8C9=CC=CC=C97
InChI
InChI=1S/C41H27N3/c1-5-19-38-34(15-1)35-16-2-6-20-39(35)43(38)32-13-9-11-28(24-32)30-23-31(27-42-26-30)29-12-10-14-33(25-29)44-40-21-7-3-17-36(40)37-18-4-8-22-41(37)44/h1-27H
InChIKey
VDHOGVHFPFGPIP-UHFFFAOYSA-N
Synonyms
9,9'-(3,5-Pyridinediyldi-3,1-phenylene)bis(9H-carbazole) 9,9'-(3,5-Pyridinediyldi-3,1-phenylene)bis[9H-carbazole] RefChem:312653 3,5-Bis(3-(9H-carbazol-9-yl)phenyl)pyridine 35DCzPPy

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
183.79
TPSA
22.75

LogP / Solubility

WLOGP
10.61
MLOGP
9.38
XLogP3
10.3
Consensus LogP
10.1
Log S (ESOL)
-10.48
Class (ESOL)
Insoluble
Log S (Ali)
-11.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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