![CAS 2131097-89-5 4′,4”’-(2,2-diphenylethene-1,1-diyl)bis([1,1′-biphenyl]-4-carbaldehyde) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2131097-89-5.png)
CAS RN: 2131097-89-5
4′,4”’-(2,2-diphenylethene-1,1-diyl)bis([1,1′-biphenyl]-4-carbaldehyde)
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.20250714 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2131097-89-5
- Purity/Analytical Methods: >99.0%
2131097-89-5 / 4-[4-[1-[4-(4-formylphenyl)phenyl]-2,2-diphenylethenyl]phenyl]benzaldehyde
Basic Information
CAS
2131097-89-5
Multi CAS
No
Molecular Formula
C40H28O2
Molecular Weight
540.600000
Exact Mass
540.208930
SMILES
C1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)C3=CC=C(C=C3)C=O)C4=CC=C(C=C4)C5=CC=C(C=C5)C=O)C6=CC=CC=C6
InChI
InChI=1S/C40H28O2/c41-27-29-11-15-31(16-12-29)33-19-23-37(24-20-33)40(39(35-7-3-1-4-8-35)36-9-5-2-6-10-36)38-25-21-34(22-26-38)32-17-13-30(28-42)14-18-32/h1-28H
InChIKey
RQJMQFKYOMZCMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
36
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
172.43
TPSA
34.14
LogP / Solubility
WLOGP
9.65
MLOGP
8.54
XLogP3
10.1
Consensus LogP
9.43
Log S (ESOL)
-9.38
Class (ESOL)
Insoluble
Log S (Ali)
-10.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.15
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)
0.84
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
5.5
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