4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid

C45H30O6 — CID 59567202

IUPAC4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51)
InChIKeyPEQRGMPXYDIZSX-UHFFFAOYSA-N
MW666.73 g/mol
LogP10.78
Rot. Bonds9

About 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid

4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid (PubChem CID 59567202) has the molecular formula C45H30O6 and a molecular weight of 666.73 g/mol. Its IUPAC name is 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
PubChem CID59567202
Molecular FormulaC45H30O6
Molecular Weight666.73 g/mol
Exact Mass666.20
IUPAC Name4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3)cc2)cc1
InChIInChI=1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51)
InChIKeyPEQRGMPXYDIZSX-UHFFFAOYSA-N
XLogP10.78
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.73
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid (CID 59567202) is 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)cc(-c4ccc(-c5ccc(C(=O)O)cc5)cc4)c3)cc2)cc1.
What is the InChIKey of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
The InChIKey is PEQRGMPXYDIZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30O6/c46-43(47)37-19-13-31(14-20-37)28-1-7-34(8-2-28)40-25-41(35-9-3-29(4-10-35)32-15-21-38(22-16-32)44(48)49)27-42(26-40)36-11-5-30(6-12-36)33-17-23-39(24-18-33)45(50)51/h1-27H,(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid?
4-[4-[3,5-bis[4-(4-carboxyphenyl)phenyl]phenyl]phenyl]benzoic acid has a molecular weight of 666.73 g/mol, XLogP of 10.78, 9 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]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 59567202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).