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CAS 359647-66-8 tris(4-(pyridin-4-ylethynyl)phenyl)amine molecular structure lightbox
CAS RN: 359647-66-8

tris(4-(pyridin-4-ylethynyl)phenyl)amine

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  • Product code: starshine_CAS359647-66-8
  • Purity/Analytical Methods: >99.0%
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359647-66-8 / 4-(2-pyridin-4-ylethynyl)-N,N-bis[4-(2-pyridin-4-ylethynyl)phenyl]aniline

Standard CAS: 359647-66-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
359647-66-8
Multi CAS
No
Molecular Formula
C39H24N4
Molecular Weight
548.600000
Exact Mass
548.200097
InChI
InChI=1S/C39H24N4/c1(4-34-19-25-40-26-20-34)31-7-13-37(14-8-31)43(38-15-9-32(10-16-38)2-5-35-21-27-41-28-22-35)39-17-11-33(12-18-39)3-6-36-23-29-42-30-24-36/h7-30H
InChIKey
RGKSYPIIJRAUGY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
36
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
171.78
TPSA
41.91

LogP / Solubility

WLOGP
7.54
MLOGP
6.68
XLogP3
8
Consensus LogP
7.41
Log S (ESOL)
-8.41
Class (ESOL)
Insoluble
Log S (Ali)
-9.5
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.85
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.71

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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