4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid

C45H30N4O5 — CID 135533952

IUPAC4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(C(=O)c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C45H30N4O5/c50-41(31-15-11-29(12-16-31)39-37(27-7-3-1-4-8-27)46-42(48-39)33-19-23-35(24-20-33)44(51)52)32-17-13-30(14-18-32)40-38(28-9-5-2-6-10-28)47-43(49-40)34-21-25-36(26-22-34)45(53)54/h1-26H,(H,46,48)(H,47,49)(H,51,52)(H,53,54)
InChIKeyMAKUAZCWJCKJKC-UHFFFAOYSA-N
MW706.76 g/mol
LogP9.76
Rot. Bonds10

About 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid

4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid (PubChem CID 135533952) has the molecular formula C45H30N4O5 and a molecular weight of 706.76 g/mol. Its IUPAC name is 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
PubChem CID135533952
Molecular FormulaC45H30N4O5
Molecular Weight706.76 g/mol
Exact Mass706.22
IUPAC Name4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc(C(=O)c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C45H30N4O5/c50-41(31-15-11-29(12-16-31)39-37(27-7-3-1-4-8-27)46-42(48-39)33-19-23-35(24-20-33)44(51)52)32-17-13-30(14-18-32)40-38(28-9-5-2-6-10-28)47-43(49-40)34-21-25-36(26-22-34)45(53)54/h1-26H,(H,46,48)(H,47,49)(H,51,52)(H,53,54)
InChIKeyMAKUAZCWJCKJKC-UHFFFAOYSA-N
XLogP9.76
TPSA149.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.76
LogP ≤ 59.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid (CID 135533952) is 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccc(C(=O)c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
The InChIKey is MAKUAZCWJCKJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O5/c50-41(31-15-11-29(12-16-31)39-37(27-7-3-1-4-8-27)46-42(48-39)33-19-23-35(24-20-33)44(51)52)32-17-13-30(14-18-32)40-38(28-9-5-2-6-10-28)47-43(49-40)34-21-25-36(26-22-34)45(53)54/h1-26H,(H,46,48)(H,47,49)(H,51,52)(H,53,54).
What are the key properties of 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid has a molecular weight of 706.76 g/mol, XLogP of 9.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]benzoyl]phenyl]-5-phenyl-1H-imidazol-2-yl]benzoic acid is sourced from PubChem (CID 135533952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).