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CAS 1193093-31-0 Benzoicacid,4,4′,4”,4”’-([1,1′-biphenyl]-4,4′-diyldinitrilo) molecular structure lightbox
CAS RN: 1193093-31-0

Benzoicacid,4,4′,4”,4”’-([1,1′-biphenyl]-4,4′-diyldinitrilo)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250927 25mg / 100mg / 500mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: LINB887588
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1193093-31-0 / 4-[4-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-N-(4-carboxyphenyl)anilino]benzoic acid

4,4',4'',4'''-([1,1'-Biphenyl]-4,4'-diylbis(azanetriyl))tetrabenzoic acid | n,n,n',n'-tetrakis(4-carboxyphenyl)biphenyl-4,4'-diamine | 4-[4-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-N-(4-carboxyphenyl)anilino]benzoic acid

Standard CAS: 1193093-31-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1193093-31-0
Multi CAS
No
Molecular Formula
C40H28N2O8
Molecular Weight
664.700000
Exact Mass
664.184566
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)N(C3=CC=C(C=C3)C(=O)O)C4=CC=C(C=C4)C(=O)O)N(C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C40H28N2O8/c43-37(44)27-5-17-33(18-6-27)41(34-19-7-28(8-20-34)38(45)46)31-13-1-25(2-14-31)26-3-15-32(16-4-26)42(35-21-9-29(10-22-35)39(47)48)36-23-11-30(12-24-36)40(49)50/h1-24H,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey
YIBBRSXFIDGCPA-UHFFFAOYSA-N
Synonyms
4,4',4'',4'''-([1,1'-Biphenyl]-4,4'-diylbis(azanetriyl))tetrabenzoic acid n,n,n',n'-tetrakis(4-carboxyphenyl)biphenyl-4,4'-diamine 4-[4-[4-(4-carboxy-N-(4-carboxyphenyl)anilino)phenyl]-N-(4-carboxyphenyl)anilino]benzoic acid YSZC212 SCHEMBL15569594

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
36
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
189.08
TPSA
155.68

LogP / Solubility

WLOGP
9.09
MLOGP
8.05
XLogP3
8.1
Consensus LogP
8.41
Log S (ESOL)
-9.49
Class (ESOL)
Insoluble
Log S (Ali)
-11.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.84
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.32

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5.5

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