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

C41H39N4O7SV- — CID 58163484

IUPACoxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate
SMILESO=C(O)c1ccccn1.O=[V].[C-]#[N+]c1c(SOOC=C)[n-]c(/C=C2\N=C(C)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C35H35N3O4S.C6H5NO2.O.V/c1-7-40-42-43-34-32(36-6)31(26-16-12-9-13-17-26)28(38-34)20-27-30(25-14-10-8-11-15-25)29(24(5)37-27)35(39)41-33-22(3)18-21(2)19-23(33)4;8-6(9)5-3-1-2-4-7-5;;/h7-17,20-23,33H,1,18-19H2,2-5H3,(H,37,38,39);1-4H,(H,8,9);;/p-1
InChIKeySGRWLVQNYZHLCJ-UHFFFAOYSA-M
MW782.80 g/mol
LogP9.50
Rot. Bonds10

About oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-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-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate (PubChem CID 58163484) has the molecular formula C41H39N4O7SV- and a molecular weight of 782.80 g/mol. Its IUPAC name is oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameoxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate
PubChem CID58163484
Molecular FormulaC41H39N4O7SV-
Molecular Weight782.80 g/mol
Exact Mass782.20
IUPAC Nameoxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate
SMILESO=C(O)c1ccccn1.O=[V].[C-]#[N+]c1c(SOOC=C)[n-]c(/C=C2\N=C(C)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C35H35N3O4S.C6H5NO2.O.V/c1-7-40-42-43-34-32(36-6)31(26-16-12-9-13-17-26)28(38-34)20-27-30(25-14-10-8-11-15-25)29(24(5)37-27)35(39)41-33-22(3)18-21(2)19-23(33)4;8-6(9)5-3-1-2-4-7-5;;/h7-17,20-23,33H,1,18-19H2,2-5H3,(H,37,38,39);1-4H,(H,8,9);;/p-1
InChIKeySGRWLVQNYZHLCJ-UHFFFAOYSA-M
XLogP9.50
TPSA142.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'}

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

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Related Compounds

2-[3-isocyano-5-[(Z)-[5-methyl-3-phenyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]sulfanylacetic acid;oxovanadium;pyridine-2-carboxylic acid
CID 59480188
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
pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-[5-methyl-3-phenyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-ide-3-carboxylate;zinc
CID 59687740
Pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) 2-methyl-5-[[5-methyl-3-phenyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-ide-3-carboxylate;ZINC
CID 159178408
2-[3-Isocyano-5-[[5-methyl-3-phenyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-ylidene]methyl]-4-phenylpyrrol-1-id-2-yl]sulfanylacetic acid;oxovanadium;pyridine-2-carboxylic acid
CID 160294923

Frequently Asked Questions

What is the IUPAC name of oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-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-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate (CID 58163484) is oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-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-ethenylperoxysulfanyl-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-ethenylperoxysulfanyl-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(SOOC=C)[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-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate?
The InChIKey is SGRWLVQNYZHLCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N3O4S.C6H5NO2.O.V/c1-7-40-42-43-34-32(36-6)31(26-16-12-9-13-17-26)28(38-34)20-27-30(25-14-10-8-11-15-25)29(24(5)37-27)35(39)41-33-22(3)18-21(2)19-23(33)4;8-6(9)5-3-1-2-4-7-5;;/h7-17,20-23,33H,1,18-19H2,2-5H3,(H,37,38,39);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-ethenylperoxysulfanyl-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-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate has a molecular weight of 782.80 g/mol, XLogP of 9.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxovanadium;pyridine-2-carboxylic acid;(2,4,6-trimethylcyclohexyl) (5Z)-5-[(5-ethenylperoxysulfanyl-4-isocyano-3-phenylpyrrol-1-id-2-yl)methylidene]-2-methyl-4-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 58163484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).