4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid

C44H28N4O5 — CID 3106629

IUPAC4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc4oc5ccc(-c6nc(-c7ccc(C(=O)O)cc7)[nH]c6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C44H28N4O5/c49-43(50)29-15-11-27(12-16-29)41-45-37(25-7-3-1-4-8-25)39(47-41)31-19-21-35-33(23-31)34-24-32(20-22-36(34)53-35)40-38(26-9-5-2-6-10-26)46-42(48-40)28-13-17-30(18-14-28)44(51)52/h1-24H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyFQEHQAVWFSPPGX-UHFFFAOYSA-N
MW692.73 g/mol
LogP10.43
Rot. Bonds8

About 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid

4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid (PubChem CID 3106629) has the molecular formula C44H28N4O5 and a molecular weight of 692.73 g/mol. Its IUPAC name is 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
PubChem CID3106629
Molecular FormulaC44H28N4O5
Molecular Weight692.73 g/mol
Exact Mass692.21
IUPAC Name4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc(-c3ccc4oc5ccc(-c6nc(-c7ccc(C(=O)O)cc7)[nH]c6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1
InChIInChI=1S/C44H28N4O5/c49-43(50)29-15-11-27(12-16-29)41-45-37(25-7-3-1-4-8-25)39(47-41)31-19-21-35-33(23-31)34-24-32(20-22-36(34)53-35)40-38(26-9-5-2-6-10-26)46-42(48-40)28-13-17-30(18-14-28)44(51)52/h1-24H,(H,45,47)(H,46,48)(H,49,50)(H,51,52)
InChIKeyFQEHQAVWFSPPGX-UHFFFAOYSA-N
XLogP10.43
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.73
LogP ≤ 510.43
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-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
The IUPAC name of 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid (CID 3106629) is 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc(-c3ccc4oc5ccc(-c6nc(-c7ccc(C(=O)O)cc7)[nH]c6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1.
What is the InChIKey of 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
The InChIKey is FQEHQAVWFSPPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O5/c49-43(50)29-15-11-27(12-16-29)41-45-37(25-7-3-1-4-8-25)39(47-41)31-19-21-35-33(23-31)34-24-32(20-22-36(34)53-35)40-38(26-9-5-2-6-10-26)46-42(48-40)28-13-17-30(18-14-28)44(51)52/h1-24H,(H,45,47)(H,46,48)(H,49,50)(H,51,52).
What are the key properties of 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid?
4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid has a molecular weight of 692.73 g/mol, XLogP of 10.43, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[8-[2-(4-carboxyphenyl)-5-phenyl-1H-imidazol-4-yl]dibenzofuran-2-yl]-5-phenyl-1H-imidazol-2-yl]benzoic acid is sourced from PubChem (CID 3106629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).