CAS RN: 1712454-96-0
Tetrakis(4-hydroxybiphenyl)ethylene
Product Availability
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4 package records2 with current stock2 grade groups
- Product code: starshine_CAS1712454-96-0
- Purity/Analytical Methods: >99.0%
1712454-96-0 / 4-[4-[1,2,2-tris[4-(4-hydroxyphenyl)phenyl]ethenyl]phenyl]phenol
Basic Information
CAS
1712454-96-0
Multi CAS
No
Molecular Formula
C50H36O4
Molecular Weight
700.800000
Exact Mass
700.261360
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)O)C(=C(C3=CC=C(C=C3)C4=CC=C(C=C4)O)C5=CC=C(C=C5)C6=CC=C(C=C6)O)C7=CC=C(C=C7)C8=CC=C(C=C8)O
InChI
InChI=1S/C50H36O4/c51-45-25-17-37(18-26-45)33-1-9-41(10-2-33)49(42-11-3-34(4-12-42)38-19-27-46(52)28-20-38)50(43-13-5-35(6-14-43)39-21-29-47(53)30-22-39)44-15-7-36(8-16-44)40-23-31-48(54)32-24-40/h1-32,51-54H
InChIKey
RWUDOQYOOVPLJJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
48
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
219.19
TPSA
80.92
LogP / Solubility
WLOGP
12.18
MLOGP
10.78
XLogP3
13
Consensus LogP
11.99
Log S (ESOL)
-11.99
Class (ESOL)
Insoluble
Log S (Ali)
-14.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.29
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.66
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
6.5
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