1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

C30H28N2O6 — CID 69426872

About 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid

1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 69426872) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
• PubChem CID: 69426872
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
• SMILES: CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C30H28N2O6/c1-19-26(29(33)34)28(23-14-9-15-24(18-23)32(37)38)27(30(35)36)20(2)31(19)17-16-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,28H,16-17H2,1-2H3,(H,33,34)(H,35,36)
• InChIKey: RQBLWTKJLUIROE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 120.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?

The IUPAC name of 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 69426872) is 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid.

What is the SMILES notation for 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?

The canonical SMILES for 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)O)=C(C)N1CCC(c1ccccc1)c1ccccc1.

What is the InChIKey of 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?

The InChIKey is RQBLWTKJLUIROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-19-26(29(33)34)28(23-14-9-15-24(18-23)32(37)38)27(30(35)36)20(2)31(19)17-16-25(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3-15,18,25,28H,16-17H2,1-2H3,(H,33,34)(H,35,36).

What are the key properties of 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid?

1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 512.56 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 69426872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).