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CAS 1364673-98-2 “4′,5′-bis(3,5-dicarboxyphenyl)-[1,1′:2′,1″”-terphenyl]-3,3”,5,5″”-tetracarboxylic acid” molecular structure lightbox
CAS RN: 1364673-98-2

“4′,5′-bis(3,5-dicarboxyphenyl)-[1,1′:2′,1″”-terphenyl]-3,3”,5,5″”-tetracarboxylic acid”

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  • Product code: starshine_CAS1364673-98-2
  • Purity/Analytical Methods: >99.0%
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1364673-98-2 / 5-[2,4,5-tris(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid

Standard CAS: 1364673-98-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1364673-98-2
Multi CAS
No
Molecular Formula
C38H22O16
Molecular Weight
734.600000
Exact Mass
734.090785
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C2=CC(=C(C=C2C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O)C5=CC(=CC(=C5)C(=O)O)C(=O)O
InChI
InChI=1S/C38H22O16/c39-31(40)19-1-15(2-20(9-19)32(41)42)27-13-29(17-5-23(35(47)48)11-24(6-17)36(49)50)30(18-7-25(37(51)52)12-26(8-18)38(53)54)14-28(27)16-3-21(33(43)44)10-22(4-16)34(45)46/h1-14H,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)
InChIKey
QEDFARDYOPDQAQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
30
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
8
Molar refractivity
183.86
TPSA
298.4

LogP / Solubility

WLOGP
5.94
MLOGP
5.29
XLogP3
4.6
Consensus LogP
5.28
Log S (ESOL)
-7.76
Class (ESOL)
Insoluble
Log S (Ali)
-9.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.81
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
5

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