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CAS 2524700-15-8 4′,4”’,4””’,4”””’,4””””’,4”””””’-(9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexayl)hexakis([1,1′-biphenyl]-4-carboxylic acid) molecular structure lightbox
CAS RN: 2524700-15-8

4′,4”’,4””’,4”””’,4””””’,4”””””’-(9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexayl)hexakis([1,1′-biphenyl]-4-carboxylic acid)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250521 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2524700-15-8
  • Purity/Analytical Methods: >99.0%
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2524700-15-8 / 4-[4-[5,11,12,17,18-pentakis[4-(4-carboxyphenyl)phenyl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]phenyl]benzoic acid

Standard CAS: 2524700-15-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2524700-15-8
Multi CAS
No
Molecular Formula
C98H62O12
Molecular Weight
1431.500000
Exact Mass
1431.427482
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)O)C3=CC4=C(C=C3C5=CC=C(C=C5)C6=CC=C(C=C6)C(=O)O)C7C8=C(C4C9=C7C=C(C(=C9)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)C=C(C(=C8)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/C98H62O12/c99-93(100)73-37-13-61(14-38-73)55-1-25-67(26-2-55)79-49-85-86(50-80(79)68-27-3-56(4-28-68)62-15-39-74(40-16-62)94(101)102)92-89-53-83(71-33-9-59(10-34-71)65-21-45-77(46-22-65)97(107)108)81(69-29-5-57(6-30-69)63-17-41-75(42-18-63)95(103)104)51-87(89)91(85)88-52-82(70-31-7-58(8-32-70)64-19-43-76(44-20-64)96(105)106)84(54-90(88)92)72-35-11-60(12-36-72)66-23-47-78(48-24-66)98(109)110/h1-54,91-92H,(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)
InChIKey
GKGWJFNTVGTMJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
110
Aromatic heavy atom count
90
Fraction Csp3
0.02
Rotatable bonds
18
H-bond acceptors
6
H-bond donors
6
Molar refractivity
428.2
TPSA
223.8

LogP / Solubility

WLOGP
22.87
MLOGP
20.27
XLogP3
21.5
Consensus LogP
21.55
Log S (ESOL)
-22.54
Class (ESOL)
Insoluble
Log S (Ali)
-27.81
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-30.1
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)
4.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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