![CAS 1350363-07-3 Benzoic acid, 4,4′,4”,4”’-(9,9′-spirobi[9H-fluorene]-2,2′,7,7′-tetrayl)tetrakis- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1350363-07-3.gif)
CAS RN: 1350363-07-3
Benzoic acid, 4,4′,4”,4”’-(9,9′-spirobi[9H-fluorene]-2,2′,7,7′-tetrayl)tetrakis-
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.20260605 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1350363-07-3
- Purity/Analytical Methods: >99.0%
1350363-07-3 / 4-[2',7,7'-tris(4-carboxyphenyl)-9,9'-spirobi[fluorene]-2-yl]benzoic acid
Basic Information
CAS
1350363-07-3
Multi CAS
No
Molecular Formula
C53H32O8
Molecular Weight
796.800000
Exact Mass
796.209718
SMILES
C1=CC(=CC=C1C2=CC3=C(C=C2)C4=C(C35C6=C(C=CC(=C6)C7=CC=C(C=C7)C(=O)O)C8=C5C=C(C=C8)C9=CC=C(C=C9)C(=O)O)C=C(C=C4)C1=CC=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C53H32O8/c54-49(55)33-9-1-29(2-10-33)37-17-21-41-42-22-18-38(30-3-11-34(12-4-30)50(56)57)26-46(42)53(45(41)25-37)47-27-39(31-5-13-35(14-6-31)51(58)59)19-23-43(47)44-24-20-40(28-48(44)53)32-7-15-36(16-8-32)52(60)61/h1-28H,(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKey
WSNFLEOVMUSZFO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
4
Molar refractivity
232.32
TPSA
149.2
LogP / Solubility
WLOGP
11.49
MLOGP
10.18
XLogP3
11
Consensus LogP
10.89
Log S (ESOL)
-12.07
Class (ESOL)
Insoluble
Log S (Ali)
-14.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.34
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)
0.58
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8.5
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