CAS RN: 13001-38-2
1-(2-Cyanostyryl)-4-(4-cyanostyryl)benzene
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250213 | 5g / 25g / 100g / 500g | Confirm by inquiry | Shanghai, Shandong | Inquiry |
- Product code: starshine_CAS13001-38-2
- Purity/Analytical Methods: >99.0%
13001-38-2 / 2-[(E)-2-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenyl]ethenyl]benzonitrile
Basic Information
CAS
13001-38-2
Multi CAS
No
Molecular Formula
C24H16N2
Molecular Weight
332.400000
Exact Mass
332.131349
SMILES
C1=CC=C(C(=C1)/C=C/C2=CC=C(C=C2)/C=C/C3=CC=C(C=C3)C#N)C#N
InChI
InChI=1S/C24H16N2/c25-17-22-13-11-20(12-14-22)6-5-19-7-9-21(10-8-19)15-16-23-3-1-2-4-24(23)18-26/h1-16H/b6-5+,16-15+
InChIKey
OQVQNTRMZCGXIB-ICYHVJMASA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
18
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
106.61
TPSA
47.58
LogP / Solubility
WLOGP
5.77
MLOGP
5.09
XLogP3
5.9
Consensus LogP
5.59
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.09
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.65
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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