5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid

C29H18N2O4 — CID 163775550

About 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid

5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid (PubChem CID 163775550) has the molecular formula C29H18N2O4 and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
• PubChem CID: 163775550
• Molecular Formula: C29H18N2O4
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.13
• IUPAC Name: 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid
• SMILES: O=C(O)c1cc(C(=O)O)cc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)c1
• InChI: InChI=1S/C29H18N2O4/c32-28(33)18-14-19(29(34)35)16-20(15-18)31-26-24-13-7-5-11-22(24)21-10-4-6-12-23(21)25(26)30-27(31)17-8-2-1-3-9-17/h1-16H,(H,32,33)(H,34,35)
• InChIKey: MKCMUSNAAOZOMS-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 92.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid (CID 163775550) is 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-n2c(-c3ccccc3)nc3c4ccccc4c4ccccc4c32)c1.

What is the InChIKey of 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid?

The InChIKey is MKCMUSNAAOZOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18N2O4/c32-28(33)18-14-19(29(34)35)16-20(15-18)31-26-24-13-7-5-11-22(24)21-10-4-6-12-23(21)25(26)30-27(31)17-8-2-1-3-9-17/h1-16H,(H,32,33)(H,34,35).

What are the key properties of 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid?

5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 458.47 g/mol, XLogP of 6.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-phenylphenanthro[9,10-d]imidazol-3-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 163775550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).