![CAS 2648717-36-4 4”,4””’,4””””,4”””””’-(ethene-1,1,2,2-tetrayl)tetrakis(([1,1′:4′,1”-terphenyl]-3,5-dicarboxylic acid)) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2648717-36-4.gif)
CAS RN: 2648717-36-4
4”,4””’,4””””,4”””””’-(ethene-1,1,2,2-tetrayl)tetrakis(([1,1′:4′,1”-terphenyl]-3,5-dicarboxylic acid))
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.20250916 | 50mg / 100mg / 250mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2648717-36-4
- Purity/Analytical Methods: >99.0%
2648717-36-4 / 5-[4-[4-[1,2,2-tris[4-[4-(3,5-dicarboxyphenyl)phenyl]phenyl]ethenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
2648717-36-4
Multi CAS
No
Molecular Formula
C82H52O16
Molecular Weight
1293.300000
Exact Mass
1292.325536
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=C(C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CC(=CC(=C5)C(=O)O)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C8=CC(=CC(=C8)C(=O)O)C(=O)O)C9=CC=C(C=C9)C1=CC=C(C=C1)C1=CC(=CC(=C1)C(=O)O)C(=O)O)C1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C82H52O16/c83-75(84)65-33-61(34-66(41-65)76(85)86)53-9-1-45(2-10-53)49-17-25-57(26-18-49)73(58-27-19-50(20-28-58)46-3-11-54(12-4-46)62-35-67(77(87)88)42-68(36-62)78(89)90)74(59-29-21-51(22-30-59)47-5-13-55(14-6-47)63-37-69(79(91)92)43-70(38-63)80(93)94)60-31-23-52(24-32-60)48-7-15-56(16-8-48)64-39-71(81(95)96)44-72(40-64)82(97)98/h1-44H,(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)
InChIKey
LKHMEKOBTVLITR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
98
Aromatic heavy atom count
72
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
8
Molar refractivity
369.95
TPSA
298.4
LogP / Solubility
WLOGP
17.62
MLOGP
15.63
XLogP3
17.2
Consensus LogP
16.82
Log S (ESOL)
-18.18
Class (ESOL)
Insoluble
Log S (Ali)
-22.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.09
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)
1.9
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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