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

C41H39N4O7SV- — CID 59480188

IUPAC2-[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
SMILESO=C(O)c1ccccn1.O=[V].[C-]#[N+]c1c(SCC(=O)O)[n-]c(/C=C2\N=C(C)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C35H35N3O4S.C6H5NO2.O.V/c1-20-16-21(2)33(22(3)17-20)42-35(41)29-23(4)37-26(30(29)24-12-8-6-9-13-24)18-27-31(25-14-10-7-11-15-25)32(36-5)34(38-27)43-19-28(39)40;8-6(9)5-3-1-2-4-7-5;;/h6-15,18,20-22,33H,16-17,19H2,1-4H3,(H2,37,38,39,40,41);1-4H,(H,8,9);;/p-1
InChIKeySTKONTAMGACLBR-UHFFFAOYSA-M
MW782.80 g/mol
LogP8.58
Rot. Bonds9

About 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

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 (PubChem CID 59480188) has the molecular formula C41H39N4O7SV- and a molecular weight of 782.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID59480188
Molecular FormulaC41H39N4O7SV-
Molecular Weight782.80 g/mol
Exact Mass782.20
IUPAC Name2-[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
SMILESO=C(O)c1ccccn1.O=[V].[C-]#[N+]c1c(SCC(=O)O)[n-]c(/C=C2\N=C(C)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C35H35N3O4S.C6H5NO2.O.V/c1-20-16-21(2)33(22(3)17-20)42-35(41)29-23(4)37-26(30(29)24-12-8-6-9-13-24)18-27-31(25-14-10-7-11-15-25)32(36-5)34(38-27)43-19-28(39)40;8-6(9)5-3-1-2-4-7-5;;/h6-15,18,20-22,33H,16-17,19H2,1-4H3,(H2,37,38,39,40,41);1-4H,(H,8,9);;/p-1
InChIKeySTKONTAMGACLBR-UHFFFAOYSA-M
XLogP8.58
TPSA161.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.80
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1ccccn1.O=[V].[C-]#[N+]c1c(SCC(=O)O)[n-]c(/C=C2\N=C(C)C(C(=O)OC3C(C)CC(C)CC3C)=C2c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 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?
The InChIKey is STKONTAMGACLBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H35N3O4S.C6H5NO2.O.V/c1-20-16-21(2)33(22(3)17-20)42-35(41)29-23(4)37-26(30(29)24-12-8-6-9-13-24)18-27-31(25-14-10-7-11-15-25)32(36-5)34(38-27)43-19-28(39)40;8-6(9)5-3-1-2-4-7-5;;/h6-15,18,20-22,33H,16-17,19H2,1-4H3,(H2,37,38,39,40,41);1-4H,(H,8,9);;/p-1.
What are the key properties of 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?
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 has a molecular weight of 782.80 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59480188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).