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CAS 1126896-14-7 1,3,5-Tris(3,5′-carboxy[1,1′-biphenyl]-4- molecular structure lightbox
CAS RN: 1126896-14-7

1,3,5-Tris(3,5′-carboxy[1,1′-biphenyl]-4-

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250912 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-013037
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1126896-14-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1126896-14-7 / 5-[4-[3,5-bis[4-(3,5-dicarboxyphenyl)phenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid

5''-(3',5'-Dicarboxy-[1,1'-biphenyl]-4-yl)-[1,1':4',1'':3'',1''':4''',1''''-quinquephenyl]-3,3'''',5,5''''-tetracarboxylic acid | 1,3,5-Tris(3,5'-carboxy[1,1'-biphenyl]-4- | MFCD31700770

Standard CAS: 1126896-14-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1126896-14-7
Multi CAS
No
Molecular Formula
C48H30O12
Molecular Weight
798.700000
Exact Mass
798.173726
SMILES
C1=CC(=CC=C1C2=CC(=CC(=C2)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)C7=CC(=CC(=C7)C(=O)O)C(=O)O
InChI
InChI=1S/C48H30O12/c49-43(50)37-16-34(17-38(22-37)44(51)52)28-7-1-25(2-8-28)31-13-32(26-3-9-29(10-4-26)35-18-39(45(53)54)23-40(19-35)46(55)56)15-33(14-31)27-5-11-30(12-6-27)36-20-41(47(57)58)24-42(21-36)48(59)60/h1-24H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKey
GRUCPCKDKJRCJX-UHFFFAOYSA-N
Synonyms
5''-(3',5'-Dicarboxy-[1,1'-biphenyl]-4-yl)-[1,1':4',1'':3'',1''':4''',1''''-quinquephenyl]-3,3'''',5,5''''-tetracarboxylic acid 1,3,5-Tris(3,5'-carboxy[1,1'-biphenyl]-4- MFCD31700770 5-[4-[3,5-bis[4-(3,5-dicarboxyphenyl)phenyl]phenyl]phenyl]benzene-1,3-dicarboxylic acid YSZC802

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
42
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
6
Molar refractivity
220.81
TPSA
223.8

LogP / Solubility

WLOGP
9.88
MLOGP
8.76
XLogP3
8.8
Consensus LogP
9.15
Log S (ESOL)
-10.74
Class (ESOL)
Insoluble
Log S (Ali)
-13.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.49
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
Leadlikeness
No
Synthetic Accessibility
6

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