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CAS 1347748-59-7 4′,4”’,4””’-nitrilotris(([1,1′-biphenyl]-3,5-dicarboxylic acid)) molecular structure lightbox
CAS RN: 1347748-59-7

4′,4”’,4””’-nitrilotris(([1,1′-biphenyl]-3,5-dicarboxylic acid))

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250131 50mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1347748-59-7
  • Purity/Analytical Methods: >99.0%
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1347748-59-7 / 5-[4-[4-(3,5-dicarboxyphenyl)-N-[4-(3,5-dicarboxyphenyl)phenyl]anilino]phenyl]benzene-1,3-dicarboxylic acid

Standard CAS: 1347748-59-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1347748-59-7
Multi CAS
No
Molecular Formula
C42H27NO12
Molecular Weight
737.700000
Exact Mass
737.153325
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C(=O)O)C(=O)O)N(C3=CC=C(C=C3)C4=CC(=CC(=C4)C(=O)O)C(=O)O)C5=CC=C(C=C5)C6=CC(=CC(=C6)C(=O)O)C(=O)O
InChI
InChI=1S/C42H27NO12/c44-37(45)28-13-25(14-29(19-28)38(46)47)22-1-7-34(8-2-22)43(35-9-3-23(4-10-35)26-15-30(39(48)49)20-31(16-26)40(50)51)36-11-5-24(6-12-36)27-17-32(41(52)53)21-33(18-27)42(54)55/h1-21H,(H,44,45)(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)
InChIKey
BKJUCTFGLOCGRV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
36
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
6
Molar refractivity
199.19
TPSA
227.04

LogP / Solubility

WLOGP
8.35
MLOGP
7.41
XLogP3
7.2
Consensus LogP
7.65
Log S (ESOL)
-9.36
Class (ESOL)
Insoluble
Log S (Ali)
-11.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.82
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)
-1.29

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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