![CAS 2424054-03-3 1,1,2,2-tetrakis(4′-(pyridin-4-yl)-[1,1′-biphenyl]-4-yl)ethene molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2424054-03-3.gif)
CAS RN: 2424054-03-3
1,1,2,2-tetrakis(4′-(pyridin-4-yl)-[1,1′-biphenyl]-4-yl)ethene
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS2424054-03-3
- Purity/Analytical Methods: >99.0%
2424054-03-3 / 4-[4-[4-[1,2,2-tris[4-(4-pyridin-4-ylphenyl)phenyl]ethenyl]phenyl]phenyl]pyridine
Basic Information
CAS
2424054-03-3
Multi CAS
No
Molecular Formula
C70H48N4
Molecular Weight
945.200000
Exact Mass
944.387898
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=C(C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CC=NC=C5)C6=CC=C(C=C6)C7=CC=C(C=C7)C8=CC=NC=C8)C9=CC=C(C=C9)C1=CC=C(C=C1)C1=CC=NC=C1)C1=CC=NC=C1
InChI
InChI=1S/C70H48N4/c1-9-57(61-33-41-71-42-34-61)10-2-49(1)53-17-25-65(26-18-53)69(66-27-19-54(20-28-66)50-3-11-58(12-4-50)62-35-43-72-44-36-62)70(67-29-21-55(22-30-67)51-5-13-59(14-6-51)63-37-45-73-46-38-63)68-31-23-56(24-32-68)52-7-15-60(16-8-52)64-39-47-74-48-40-64/h1-48H
InChIKey
IURBJRJGKJBLGU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
74
Aromatic heavy atom count
72
Rotatable bonds
12
H-bond acceptors
4
Molar refractivity
305.45
TPSA
51.56
LogP / Solubility
WLOGP
17.61
MLOGP
15.59
XLogP3
16.7
Consensus LogP
16.63
Log S (ESOL)
-16.72
Class (ESOL)
Insoluble
Log S (Ali)
-20.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.86
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)
4.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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