2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid

C26H16N4O2 — CID 102197263

IUPAC2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1
InChIInChI=1S/C26H16N4O2/c31-26(32)18-10-4-2-8-16(18)15-7-1-3-9-17(15)25-29-23-19-11-5-13-27-21(19)22-20(24(23)30-25)12-6-14-28-22/h1-14H,(H,29,30)(H,31,32)
InChIKeyBRJPEMKOZOCIPL-UHFFFAOYSA-N
MW416.44 g/mol
LogP5.69
Rot. Bonds3

About 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid

2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid (PubChem CID 102197263) has the molecular formula C26H16N4O2 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid
PubChem CID102197263
Molecular FormulaC26H16N4O2
Molecular Weight416.44 g/mol
Exact Mass416.13
IUPAC Name2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1
InChIInChI=1S/C26H16N4O2/c31-26(32)18-10-4-2-8-16(18)15-7-1-3-9-17(15)25-29-23-19-11-5-13-27-21(19)22-20(24(23)30-25)12-6-14-28-22/h1-14H,(H,29,30)(H,31,32)
InChIKeyBRJPEMKOZOCIPL-UHFFFAOYSA-N
XLogP5.69
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-(3-Cyanoanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25002772
5-(3-Ethynylanilino)pyrimido[4,5-c]quinoline-8-carboxylate
CID 72200352
2-[4-[[4-Methyl-6-(propanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73347892
2-[4-[[4-Methyl-6-(3-phenylpropanoylamino)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73347893
2-[4-[[6-(Butanoylamino)-4-methyl-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 73353934
4''-(2-Butyl-6-piperidin-1-yl-benzoimidazol-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10367325
4-[5-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1H-imidazol-2-yl]benzoic acid
CID 10619549
methyl 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoate
CID 20725627
4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
CID 21984997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid?
The IUPAC name of 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid (CID 102197263) is 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1-c1nc2c3cccnc3c3ncccc3c2[nH]1.
What is the InChIKey of 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid?
The InChIKey is BRJPEMKOZOCIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N4O2/c31-26(32)18-10-4-2-8-16(18)15-7-1-3-9-17(15)25-29-23-19-11-5-13-27-21(19)22-20(24(23)30-25)12-6-14-28-22/h1-14H,(H,29,30)(H,31,32).
What are the key properties of 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid?
2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid has a molecular weight of 416.44 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]benzoic acid is sourced from PubChem (CID 102197263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).