![CAS 1030380-38-1 1,3-bis[3,5-di(pyridin-3-yl)phenyl]benzene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1030380-38-1.gif)
CAS RN: 1030380-38-1
1,3-bis[3,5-di(pyridin-3-yl)phenyl]benzene
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS1030380-38-1
- Purity/Analytical Methods: >99.0%
1030380-38-1 / 3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
1,3-Bis[3,5-di(pyridin-3-yl)phenyl]benzene | B3PyPB | 3,3'',5,5''-Tetra(pyridin-3-yl)-1,1':3',1''-terphenyl
Basic Information
CAS
1030380-38-1
Multi CAS
No
Molecular Formula
C38H26N4
Molecular Weight
538.600000
Exact Mass
538.215747
SMILES
C1=CC(=CC(=C1)C2=CC(=CC(=C2)C3=CN=CC=C3)C4=CN=CC=C4)C5=CC(=CC(=C5)C6=CN=CC=C6)C7=CN=CC=C7
InChI
InChI=1S/C38H26N4/c1-6-27(33-17-35(29-8-2-12-39-23-29)21-36(18-33)30-9-3-13-40-24-30)16-28(7-1)34-19-37(31-10-4-14-41-25-31)22-38(20-34)32-11-5-15-42-26-32/h1-26H
InChIKey
WCXKTQVEKDHQIY-UHFFFAOYSA-N
Synonyms
1,3-Bis[3,5-di(pyridin-3-yl)phenyl]benzene
B3PyPB
3,3'',5,5''-Tetra(pyridin-3-yl)-1,1':3',1''-terphenyl
MFCD28142373
1,3-Bis(3,5-dipyrid-3-ylphenyl)benzene
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
42
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
170.24
TPSA
51.56
LogP / Solubility
WLOGP
9.27
MLOGP
8.2
XLogP3
7.4
Consensus LogP
8.29
Log S (ESOL)
-9.36
Class (ESOL)
Insoluble
Log S (Ali)
-10.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.57
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)
0.57
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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