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CAS 1227780-71-3 1,1′:3′,1”-Terphenyl]-4,4”-dicarboxylic acid, 5′,5””-[2,2′-bithiophene]-5,5′-diylbis- molecular structure lightbox
CAS RN: 1227780-71-3

1,1′:3′,1”-Terphenyl]-4,4”-dicarboxylic acid, 5′,5””-[2,2′-bithiophene]-5,5′-diylbis-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251110 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1227780-71-3
  • Purity/Analytical Methods: >99.0%
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1227780-71-3 / 4-[3-[5-[5-[3,5-bis(4-carboxyphenyl)phenyl]thiophen-2-yl]thiophen-2-yl]-5-(4-carboxyphenyl)phenyl]benzoic acid

Standard CAS: 1227780-71-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227780-71-3
Multi CAS
No
Molecular Formula
C48H30O8S2
Molecular Weight
798.900000
Exact Mass
798.138210
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)C3=CC=C(S3)C4=CC=C(S4)C5=CC(=CC(=C5)C6=CC=C(C=C6)C(=O)O)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C(=O)O)C(=O)O
InChI
InChI=1S/C48H30O8S2/c49-45(50)31-9-1-27(2-10-31)35-21-36(28-3-11-32(12-4-28)46(51)52)24-39(23-35)41-17-19-43(57-41)44-20-18-42(58-44)40-25-37(29-5-13-33(14-6-29)47(53)54)22-38(26-40)30-7-15-34(16-8-30)48(55)56/h1-26H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)
InChIKey
GKWYSCVAKDIDDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
46
Rotatable bonds
11
H-bond acceptors
6
H-bond donors
4
Molar refractivity
228.09
TPSA
149.2

LogP / Solubility

WLOGP
12.27
MLOGP
10.87
XLogP3
10.9
Consensus LogP
11.35
Log S (ESOL)
-12.39
Class (ESOL)
Insoluble
Log S (Ali)
-14.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.36
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)
1.12

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5

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