4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid

C62H50O6 — CID 123866797

IUPAC4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid
SMILESCc1ccc(-c2ccc(C34CC5(c6ccc(-c7ccc(C(=O)O)cc7)cc6)CC(c6ccc(-c7ccc(C(=O)O)cc7)cc6)(C3)CC(c3ccc(-c6ccc(C(=O)O)cc6)cc3)(C4)C5)cc2)cc1
InChIInChI=1S/C62H50O6/c1-40-2-4-41(5-3-40)45-18-26-52(27-19-45)59-34-60(53-28-20-46(21-29-53)42-6-12-49(13-7-42)56(63)64)37-61(35-59,54-30-22-47(23-31-54)43-8-14-50(15-9-43)57(65)66)39-62(36-59,38-60)55-32-24-48(25-33-55)44-10-16-51(17-11-44)58(67)68/h2-33H,34-39H2,1H3,(H,63,64)(H,65,66)(H,67,68)
InChIKeyCTILNPLZBLBCGG-UHFFFAOYSA-N
MW891.08 g/mol
LogP14.19
Rot. Bonds11

About 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid

4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid (PubChem CID 123866797) has the molecular formula C62H50O6 and a molecular weight of 891.08 g/mol. Its IUPAC name is 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid
PubChem CID123866797
Molecular FormulaC62H50O6
Molecular Weight891.08 g/mol
Exact Mass890.36
IUPAC Name4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid
SMILESCc1ccc(-c2ccc(C34CC5(c6ccc(-c7ccc(C(=O)O)cc7)cc6)CC(c6ccc(-c7ccc(C(=O)O)cc7)cc6)(C3)CC(c3ccc(-c6ccc(C(=O)O)cc6)cc3)(C4)C5)cc2)cc1
InChIInChI=1S/C62H50O6/c1-40-2-4-41(5-3-40)45-18-26-52(27-19-45)59-34-60(53-28-20-46(21-29-53)42-6-12-49(13-7-42)56(63)64)37-61(35-59,54-30-22-47(23-31-54)43-8-14-50(15-9-43)57(65)66)39-62(36-59,38-60)55-32-24-48(25-33-55)44-10-16-51(17-11-44)58(67)68/h2-33H,34-39H2,1H3,(H,63,64)(H,65,66)(H,67,68)
InChIKeyCTILNPLZBLBCGG-UHFFFAOYSA-N
XLogP14.19
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.08
LogP ≤ 514.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid (CID 123866797) is 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid is Cc1ccc(-c2ccc(C34CC5(c6ccc(-c7ccc(C(=O)O)cc7)cc6)CC(c6ccc(-c7ccc(C(=O)O)cc7)cc6)(C3)CC(c3ccc(-c6ccc(C(=O)O)cc6)cc3)(C4)C5)cc2)cc1.
What is the InChIKey of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid?
The InChIKey is CTILNPLZBLBCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H50O6/c1-40-2-4-41(5-3-40)45-18-26-52(27-19-45)59-34-60(53-28-20-46(21-29-53)42-6-12-49(13-7-42)56(63)64)37-61(35-59,54-30-22-47(23-31-54)43-8-14-50(15-9-43)57(65)66)39-62(36-59,38-60)55-32-24-48(25-33-55)44-10-16-51(17-11-44)58(67)68/h2-33H,34-39H2,1H3,(H,63,64)(H,65,66)(H,67,68).
What are the key properties of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid?
4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid has a molecular weight of 891.08 g/mol, XLogP of 14.19, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]-7-[4-(4-methylphenyl)phenyl]-1-adamantyl]phenyl]benzoic acid is sourced from PubChem (CID 123866797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).