![CAS 1643112-50-8 4”,4””’,4””””,4”””””’-(ethene-1,1,2,2-tetrayl)tetrakis(([1,1′:4′,1”-terphenyl]-4-carboxylic acid)) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1643112-50-8.gif)
CAS RN: 1643112-50-8
4”,4””’,4””””,4”””””’-(ethene-1,1,2,2-tetrayl)tetrakis(([1,1′:4′,1”-terphenyl]-4-carboxylic acid))
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250511 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1643112-50-8
- Purity/Analytical Methods: >99.0%
1643112-50-8 / 4-[4-[4-[1,2,2-tris[4-[4-(4-carboxyphenyl)phenyl]phenyl]ethenyl]phenyl]phenyl]benzoic acid
Basic Information
CAS
1643112-50-8
Multi CAS
No
Molecular Formula
C78H52O8
Molecular Weight
1117.200000
Exact Mass
1116.366219
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=C(C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)O)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C78H52O8/c79-75(80)69-41-25-61(26-42-69)53-9-1-49(2-10-53)57-17-33-65(34-18-57)73(66-35-19-58(20-36-66)50-3-11-54(12-4-50)62-27-43-70(44-28-62)76(81)82)74(67-37-21-59(22-38-67)51-5-13-55(14-6-51)63-29-45-71(46-30-63)77(83)84)68-39-23-60(24-40-68)52-7-15-56(16-8-52)64-31-47-72(48-32-64)78(85)86/h1-48H,(H,79,80)(H,81,82)(H,83,84)(H,85,86)
InChIKey
BMSBJEXWXNKDPJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
86
Aromatic heavy atom count
72
Rotatable bonds
16
H-bond acceptors
4
H-bond donors
4
Molar refractivity
342.11
TPSA
149.2
LogP / Solubility
WLOGP
18.82
MLOGP
16.67
XLogP3
19.1
Consensus LogP
18.2
Log S (ESOL)
-18.19
Class (ESOL)
Insoluble
Log S (Ali)
-22.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.83
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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