![CAS 1331745-95-9 5′,5”’-bis(4-carboxyphenyl)-5”-(4,4”-dicarboxy[1,1′:3′,1”-terphenyl]-5′-yl)-[1,1′:3′,1”:3”,1”’:3”’,1””-Quinquephenyl]-4,4””-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1331745-95-9.gif)
CAS RN: 1331745-95-9
5′,5”’-bis(4-carboxyphenyl)-5”-(4,4”-dicarboxy[1,1′:3′,1”-terphenyl]-5′-yl)-[1,1′:3′,1”:3”,1”’:3”’,1””-Quinquephenyl]-4,4””-dicarboxylic acid
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260329 | 50mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-039840
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥98%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥98% | 0 Out of Stock | Shenzhen | Inquiry |
1331745-95-9 / 4-[3-[3,5-bis[3,5-bis(4-carboxyphenyl)phenyl]phenyl]-5-(4-carboxyphenyl)phenyl]benzoic acid
Basic Information
CAS
1331745-95-9
Multi CAS
No
Molecular Formula
C66H42O12
Molecular Weight
1027.000000
Exact Mass
1026.267627
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC(=CC(=C3)C4=CC(=CC(=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C(=O)O)C7=CC(=CC(=C7)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O)C1=CC=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C66H42O12/c67-61(68)43-13-1-37(2-14-43)49-25-50(38-3-15-44(16-4-38)62(69)70)29-55(28-49)58-34-59(56-30-51(39-5-17-45(18-6-39)63(71)72)26-52(31-56)40-7-19-46(20-8-40)64(73)74)36-60(35-58)57-32-53(41-9-21-47(22-10-41)65(75)76)27-54(33-57)42-11-23-48(24-12-42)66(77)78/h1-36H,(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)
InChIKey
LPKOYHKLQPVBEA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
78
Aromatic heavy atom count
60
Rotatable bonds
15
H-bond acceptors
6
H-bond donors
6
Molar refractivity
297.12
TPSA
223.8
LogP / Solubility
WLOGP
14.88
MLOGP
13.19
XLogP3
13.7
Consensus LogP
13.92
Log S (ESOL)
-15.16
Class (ESOL)
Insoluble
Log S (Ali)
-18.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.49
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)
1.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7.5
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