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CAS 1835723-11-9 4,4′,4”,4”’,4””,4””’-(9,10-dihydro-9,10-[1,2]benzenoanthracene-2,3,6,7,14,15-hexayl)hexabenzoic acid molecular structure lightbox
CAS RN: 1835723-11-9

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

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250528 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LIND887131
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1835723-11-9 / 4-[5,11,12,17,18-pentakis(4-carboxyphenyl)-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]benzoic acid

Standard CAS: 1835723-11-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1835723-11-9
Multi CAS
No
Molecular Formula
C62H38O12
Molecular Weight
975.000000
Exact Mass
974.236327
SMILES
C1=CC(=CC=C1C2=CC3=C(C=C2C4=CC=C(C=C4)C(=O)O)C5C6=C(C3C7=C5C=C(C(=C7)C8=CC=C(C=C8)C(=O)O)C9=CC=C(C=C9)C(=O)O)C=C(C(=C6)C1=CC=C(C=C1)C(=O)O)C1=CC=C(C=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C62H38O12/c63-57(64)37-13-1-31(2-14-37)43-25-49-50(26-44(43)32-3-15-38(16-4-32)58(65)66)56-53-29-47(35-9-21-41(22-10-35)61(71)72)45(33-5-17-39(18-6-33)59(67)68)27-51(53)55(49)52-28-46(34-7-19-40(20-8-34)60(69)70)48(30-54(52)56)36-11-23-42(24-12-36)62(73)74/h1-30,55-56H,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)
InChIKey
PZUNVLJATCTESM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
54
Fraction Csp3
0.03
Rotatable bonds
12
H-bond acceptors
6
H-bond donors
6
Molar refractivity
275.59
TPSA
223.8

LogP / Solubility

WLOGP
12.86
MLOGP
11.41
XLogP3
11.7
Consensus LogP
11.99
Log S (ESOL)
-13.74
Class (ESOL)
Insoluble
Log S (Ali)
-16.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.12
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)
0.47

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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