CAS RN: 1287777-24-5
tetra-(3-pyridylphenyl)ethylene
Product Availability
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3 package records3 with current stock2 grade groups
- Product code: starshine_CAS1287777-24-5
- Purity/Analytical Methods: >99.0%
1287777-24-5 / 3-[4-[1,2,2-tris(4-pyridin-3-ylphenyl)ethenyl]phenyl]pyridine
Basic Information
CAS
1287777-24-5
Multi CAS
No
Molecular Formula
C46H32N4
Molecular Weight
640.800000
Exact Mass
640.262697
SMILES
C1=CC(=CN=C1)C2=CC=C(C=C2)C(=C(C3=CC=C(C=C3)C4=CN=CC=C4)C5=CC=C(C=C5)C6=CN=CC=C6)C7=CC=C(C=C7)C8=CN=CC=C8
InChI
InChI=1S/C46H32N4/c1-5-41(29-47-25-1)33-9-17-37(18-10-33)45(38-19-11-34(12-20-38)42-6-2-26-48-30-42)46(39-21-13-35(14-22-39)43-7-3-27-49-31-43)40-23-15-36(16-24-40)44-8-4-28-50-32-44/h1-32H
InChIKey
NTTBJLYHXDDNQR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
50
Aromatic heavy atom count
48
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
203.71
TPSA
51.56
LogP / Solubility
WLOGP
10.94
MLOGP
9.68
XLogP3
10.2
Consensus LogP
10.27
Log S (ESOL)
-10.89
Class (ESOL)
Insoluble
Log S (Ali)
-12.71
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.87
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)
1.14
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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