4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid

C28H18N4O4 — CID 1211927

IUPAC4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)O)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C28H18N4O4/c33-27(34)17-5-1-15(2-6-17)25-29-21-11-9-19(13-23(21)31-25)20-10-12-22-24(14-20)32-26(30-22)16-3-7-18(8-4-16)28(35)36/h1-14H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyHKJUBTSNKWVAPN-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.84
Rot. Bonds5

About 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid

4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid (PubChem CID 1211927) has the molecular formula C28H18N4O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
PubChem CID1211927
Molecular FormulaC28H18N4O4
Molecular Weight474.48 g/mol
Exact Mass474.13
IUPAC Name4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)O)cc6)[nH]c5c4)cc3[nH]2)cc1
InChIInChI=1S/C28H18N4O4/c33-27(34)17-5-1-15(2-6-17)25-29-21-11-9-19(13-23(21)31-25)20-10-12-22-24(14-20)32-26(30-22)16-3-7-18(8-4-16)28(35)36/h1-14H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChIKeyHKJUBTSNKWVAPN-UHFFFAOYSA-N
XLogP5.84
TPSA131.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(6-amino-1H-benzimidazol-2-yl)benzoic acid;dihydrochloride
CID 17385553
2-(4-hydroxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 162148176
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-pyridin-4-yl-3H-benzimidazole-5-carboxylic acid
CID 2771800
2-(2-methyl-3H-benzimidazol-5-yl)-3H-benzimidazole-5-carboxylic acid
CID 71243393
2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 22097796
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
bis(2-phenyl-3H-benzimidazol-5-yl)methanone
CID 174583837
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
4-[4-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]benzoic acid
CID 71213014
2-[4-(4-chlorophenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 10155700

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid?
The IUPAC name of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid (CID 1211927) is 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3ccc(-c4ccc5nc(-c6ccc(C(=O)O)cc6)[nH]c5c4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid?
The InChIKey is HKJUBTSNKWVAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O4/c33-27(34)17-5-1-15(2-6-17)25-29-21-11-9-19(13-23(21)31-25)20-10-12-22-24(14-20)32-26(30-22)16-3-7-18(8-4-16)28(35)36/h1-14H,(H,29,31)(H,30,32)(H,33,34)(H,35,36).
What are the key properties of 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid?
4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid has a molecular weight of 474.48 g/mol, XLogP of 5.84, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(4-carboxyphenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]benzoic acid is sourced from PubChem (CID 1211927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).