tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid

C85H67Cl3N12O17 — CID 173296695

About tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid

tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid (PubChem CID 173296695) has the molecular formula C85H67Cl3N12O17 and a molecular weight of 1634.90 g/mol. Its IUPAC name is tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid.

Molecular Properties

• Compound Name: tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid
• PubChem CID: 173296695
• Molecular Formula: C85H67Cl3N12O17
• Molecular Weight: 1634.90 g/mol
• Exact Mass: 1632.38
• IUPAC Name: tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid
• SMILES: Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/3C27H21ClN4O3.2C2H2O4/c3*1-31-22-12-9-18(13-21(22)20(14-23(31)33)16-5-3-2-4-6-16)24(17-7-10-19(28)11-8-17)32-15-30-26(29)25(32)27(34)35;2*3-1(4)2(5)6/h3*2-15,24H,29H2,1H3,(H,34,35);2*(H,3,4)(H,5,6)
• InChIKey: IFFKSPMHNJDLRX-UHFFFAOYSA-N
• XLogP: 13.23
• TPSA: 458.62 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1634.90
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

The IUPAC name of tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid (CID 173296695) is tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid.

What is the SMILES notation for tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

The canonical SMILES for tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid is Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.Cn1c(=O)cc(-c2ccccc2)c2cc(C(c3ccc(Cl)cc3)n3cnc(N)c3C(=O)O)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

The InChIKey is IFFKSPMHNJDLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H21ClN4O3.2C2H2O4/c3*1-31-22-12-9-18(13-21(22)20(14-23(31)33)16-5-3-2-4-6-16)24(17-7-10-19(28)11-8-17)32-15-30-26(29)25(32)27(34)35;2*3-1(4)2(5)6/h3*2-15,24H,29H2,1H3,(H,34,35);2*(H,3,4)(H,5,6).

What are the key properties of tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid?

tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid has a molecular weight of 1634.90 g/mol, XLogP of 13.23, 15 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tris(5-amino-3-[(4-chlorophenyl)-(1-methyl-2-oxo-4-phenylquinolin-6-yl)methyl]imidazole-4-carboxylic acid);oxalic acid is sourced from PubChem (CID 173296695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).