[email protected]
CAS 1374404-53-1 [1,1′:4′,1”:2”,1”’:4”’,1””-Quinquephenyl]-4,4””-dicarboxylic acid, 3”,4”,5”,6”-tetrakis(4′-carboxy[1,1′-biphenyl]-4-yl)- molecular structure lightbox
CAS RN: 1374404-53-1

[1,1′:4′,1”:2”,1”’:4”’,1””-Quinquephenyl]-4,4””-dicarboxylic acid, 3”,4”,5”,6”-tetrakis(4′-carboxy[1,1′-biphenyl]-4-yl)-

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251029 50mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: starshine_CAS1374404-53-1
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1374404-53-1 / 4-[4-[2,3,4,5,6-pentakis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid

Standard CAS: 1374404-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374404-53-1
Multi CAS
No
Molecular Formula
C84H54O12
Molecular Weight
1255.300000
Exact Mass
1254.361527
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=C(C(=C(C(=C3C4=CC=C(C=C4)C5=CC=C(C=C5)C(=O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)C(=O)O)C8=CC=C(C=C8)C9=CC=C(C=C9)C(=O)O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C84H54O12/c85-79(86)67-37-13-55(14-38-67)49-1-25-61(26-2-49)73-74(62-27-3-50(4-28-62)56-15-39-68(40-16-56)80(87)88)76(64-31-7-52(8-32-64)58-19-43-70(44-20-58)82(91)92)78(66-35-11-54(12-36-66)60-23-47-72(48-24-60)84(95)96)77(65-33-9-53(10-34-65)59-21-45-71(46-22-59)83(93)94)75(73)63-29-5-51(6-30-63)57-17-41-69(42-18-57)81(89)90/h1-48H,(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96)
InChIKey
LLLSQRNDRHARFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
96
Aromatic heavy atom count
78
Rotatable bonds
18
H-bond acceptors
6
H-bond donors
6
Molar refractivity
373.43
TPSA
223.8

LogP / Solubility

WLOGP
19.88
MLOGP
17.62
XLogP3
18.6
Consensus LogP
18.7
Log S (ESOL)
-19.56
Class (ESOL)
Insoluble
Log S (Ali)
-24.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.48
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)
3.74

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

Customers Also Viewed

Get In Touch

Contact Us