oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate

C43H43N4O7V- — CID 59502911

About oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate

oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate (PubChem CID 59502911) has the molecular formula C43H43N4O7V- and a molecular weight of 778.78 g/mol. Its IUPAC name is oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate.

Molecular Properties

• Compound Name: oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate
• PubChem CID: 59502911
• Molecular Formula: C43H43N4O7V-
• Molecular Weight: 778.78 g/mol
• Exact Mass: 778.26
• IUPAC Name: oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate
• SMILES: O=C(O)c1ccccn1.O=[V].[C-]#[N+]c1c(CCC(=C)OO)[n-]c(/C=C2\N=C(C)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C37H39N3O4.C6H5NO2.O.V/c1-22-19-23(2)36(24(3)20-22)43-37(41)32-26(5)39-30(33(32)27-13-9-7-10-14-27)21-31-34(28-15-11-8-12-16-28)35(38-6)29(40-31)18-17-25(4)44-42;8-6(9)5-3-1-2-4-7-5;;/h7-16,21-24,36H,4,17-20H2,1-3,5H3,(H2,39,40,41,42);1-4H,(H,8,9);;/p-1
• InChIKey: NLZINUNPXMXDIO-UHFFFAOYSA-M
• XLogP: 9.34
• TPSA: 153.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.78
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate?

The IUPAC name of oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate (CID 59502911) is oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate.

What is the SMILES notation for oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate?

The canonical SMILES for oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate is O=C(O)c1ccccn1.O=[V].[C-]#[N+]c1c(CCC(=C)OO)[n-]c(/C=C2\N=C(C)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1.

What is the InChIKey of oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate?

The InChIKey is NLZINUNPXMXDIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H39N3O4.C6H5NO2.O.V/c1-22-19-23(2)36(24(3)20-22)43-37(41)32-26(5)39-30(33(32)27-13-9-7-10-14-27)21-31-34(28-15-11-8-12-16-28)35(38-6)29(40-31)18-17-25(4)44-42;8-6(9)5-3-1-2-4-7-5;;/h7-16,21-24,36H,4,17-20H2,1-3,5H3,(H2,39,40,41,42);1-4H,(H,8,9);;/p-1.

What are the key properties of oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate?

oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate has a molecular weight of 778.78 g/mol, XLogP of 9.34, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[[5-(3-hydroperoxybut-3-enyl)-4-isocyano-3-phenylpyrrol-1-id-2-yl]methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 59502911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).