CAS RN: 6326-64-3
1,3,5-Tris(4-biphenylyl)benzene
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTT3461
- Purity/Analytical Methods: >98.0%(HPLC)
6326-64-3 / 1,3,5-tris(4-phenylphenyl)benzene
Basic Information
CAS
6326-64-3
Multi CAS
Yes
Molecular Formula
C42H30
Molecular Weight
534.700000
Exact Mass
534.234751
InChI
InChI=1S/C42H30/c1-4-10-31(11-5-1)34-16-22-37(23-17-34)40-28-41(38-24-18-35(19-25-38)32-12-6-2-7-13-32)30-42(29-40)39-26-20-36(21-27-39)33-14-8-3-9-15-33/h1-30H
InChIKey
MUVSTFBKPNZCNI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
42
Rotatable bonds
6
Molar refractivity
179.06
TPSA
0.0000
LogP / Solubility
WLOGP
11.69
MLOGP
10.33
XLogP3
11.7
Consensus LogP
11.24
Log S (ESOL)
-10.86
Class (ESOL)
Insoluble
Log S (Ali)
-12.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.56
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)
2.32
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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