CAS RN: 1227195-24-5
tetra-(4-pyridylphenyl)ethylene
Product Availability
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS1227195-24-5
- Purity/Analytical Methods: >99.0%
1227195-24-5 / 4-[4-[1,2,2-tris(4-pyridin-4-ylphenyl)ethenyl]phenyl]pyridine
Basic Information
CAS
1227195-24-5
Multi CAS
No
Molecular Formula
C46H32N4
Molecular Weight
640.800000
Exact Mass
640.262697
SMILES
C1=CC(=CC=C1C2=CC=NC=C2)C(=C(C3=CC=C(C=C3)C4=CC=NC=C4)C5=CC=C(C=C5)C6=CC=NC=C6)C7=CC=C(C=C7)C8=CC=NC=C8
InChI
InChI=1S/C46H32N4/c1-9-41(10-2-33(1)37-17-25-47-26-18-37)45(42-11-3-34(4-12-42)38-19-27-48-28-20-38)46(43-13-5-35(6-14-43)39-21-29-49-30-22-39)44-15-7-36(8-16-44)40-23-31-50-32-24-40/h1-32H
InChIKey
DXNBXIFFCPRQAI-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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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