![CAS 1643112-46-2 4”,5”-Bis(4′-carboxy[1,1′-biphenyl]-4-yl)[1,1′:4′,1”:2”,1”’:4”’,1””-quinquephenyl]-4,4””-dicarboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1643112-46-2.gif)
CAS RN: 1643112-46-2
4”,5”-Bis(4′-carboxy[1,1′-biphenyl]-4-yl)[1,1′:4′,1”:2”,1”’:4”’,1””-quinquephenyl]-4,4””-dicarboxylic acid
Product Availability
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3 package records3 with current stock1 grade group
- Product code: starshine_CAS1643112-46-2
- Purity/Analytical Methods: >99.0%
1643112-46-2 / 4-[4-[2,4,5-tris[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
Basic Information
CAS
1643112-46-2
Multi CAS
No
Molecular Formula
C58H38O8
Molecular Weight
862.900000
Exact Mass
862.256668
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC(=C(C=C3C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C9=CC=C(C=C9)C(=O)O
InChI
InChI=1S/C58H38O8/c59-55(60)47-25-9-39(10-26-47)35-1-17-43(18-2-35)51-33-53(45-21-5-37(6-22-45)41-13-29-49(30-14-41)57(63)64)54(46-23-7-38(8-24-46)42-15-31-50(32-16-42)58(65)66)34-52(51)44-19-3-36(4-20-44)40-11-27-48(28-12-40)56(61)62/h1-34H,(H,59,60)(H,61,62)(H,63,64)(H,65,66)
InChIKey
YHOTZWQQFUTWJK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
66
Aromatic heavy atom count
54
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
257.77
TPSA
149.2
LogP / Solubility
WLOGP
13.82
MLOGP
12.24
XLogP3
13
Consensus LogP
13.02
Log S (ESOL)
-13.71
Class (ESOL)
Insoluble
Log S (Ali)
-16.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.18
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)
1.83
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7
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