![CAS 1816997-25-7 [1,1′:3′,1”:4”,1”’:3”’,1””-Quinquephenyl]-4,4””-dicarboxylic acid, 5′,5”’-bis(4-carboxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1816997-25-7.gif)
CAS RN: 1816997-25-7
[1,1′:3′,1”:4”,1”’:3”’,1””-Quinquephenyl]-4,4””-dicarboxylic acid, 5′,5”’-bis(4-carboxyphenyl)-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250818 | 100mg / 250mg / 1g / 5g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS1816997-25-7
- Purity/Analytical Methods: >99.0%
1816997-25-7 / 4-[3-[4-[3,5-bis(4-carboxyphenyl)phenyl]phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
1816997-25-7
Multi CAS
No
Molecular Formula
C46H30O8
Molecular Weight
710.700000
Exact Mass
710.194068
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)C5=CC(=CC(=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O
InChI
InChI=1S/C46H30O8/c47-43(48)33-13-5-29(6-14-33)39-21-37(22-40(25-39)30-7-15-34(16-8-30)44(49)50)27-1-2-28(4-3-27)38-23-41(31-9-17-35(18-10-31)45(51)52)26-42(24-38)32-11-19-36(20-12-32)46(53)54/h1-26H,(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKey
SGNIKNRLKVJCRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
54
Aromatic heavy atom count
42
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
4
Molar refractivity
206.9
TPSA
149.2
LogP / Solubility
WLOGP
10.48
MLOGP
9.28
XLogP3
9.8
Consensus LogP
9.85
Log S (ESOL)
-10.77
Class (ESOL)
Insoluble
Log S (Ali)
-12.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.18
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)
0.39
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6
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