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CAS 1208241-38-6 4′,4”,4”’,4””-methanetetrayltetrabiphenyl-4-carboxylic acid molecular structure lightbox
CAS RN: 1208241-38-6

4′,4”,4”’,4””-methanetetrayltetrabiphenyl-4-carboxylic acid

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250716 100mg / 500mg / 1g Confirm by inquiry Shandong, Hebei, Shanghai Inquiry
  • Product code: LINM887541
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1208241-38-6 / 4-[4-[tris[4-(4-carboxyphenyl)phenyl]methyl]phenyl]benzoic acid

4',4''',4''''',4'''''''-Methanetetrayltetrakis(([1,1'-biphenyl]-4-carboxylic acid)) | 4-[4-[tris[4-(4-carboxyphenyl)phenyl]methyl]phenyl]benzoic acid | YSZC234

Standard CAS: 1208241-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1208241-38-6
Multi CAS
No
Molecular Formula
C53H36O8
Molecular Weight
800.800000
Exact Mass
800.241018
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(C3=CC=C(C=C3)C4=CC=C(C=C4)C(=O)O)(C5=CC=C(C=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C8=CC=C(C=C8)C(=O)O)C(=O)O
InChI
InChI=1S/C53H36O8/c54-49(55)41-9-1-33(2-10-41)37-17-25-45(26-18-37)53(46-27-19-38(20-28-46)34-3-11-42(12-4-34)50(56)57,47-29-21-39(22-30-47)35-5-13-43(14-6-35)51(58)59)48-31-23-40(24-32-48)36-7-15-44(16-8-36)52(60)61/h1-32H,(H,54,55)(H,56,57)(H,58,59)(H,60,61)
InChIKey
ONMZLXHMUBUCKZ-UHFFFAOYSA-N
Synonyms
4',4''',4''''',4'''''''-Methanetetrayltetrakis(([1,1'-biphenyl]-4-carboxylic acid)) 4-[4-[tris[4-(4-carboxyphenyl)phenyl]methyl]phenyl]benzoic acid YSZC234 SCHEMBL16772180 4',4'',4''',4''''-methanetetrayltetrabiphenyl-4-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
48
Fraction Csp3
0.02
Rotatable bonds
12
H-bond acceptors
4
H-bond donors
4
Molar refractivity
234.33
TPSA
149.2

LogP / Solubility

WLOGP
11.53
MLOGP
10.22
XLogP3
11.6
Consensus LogP
11.12
Log S (ESOL)
-11.86
Class (ESOL)
Insoluble
Log S (Ali)
-14.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.88
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
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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