About methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+)
methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+) (PubChem CID 139176200) has the molecular formula C42H36N2O6SV
and a molecular weight of 747.77 g/mol. Its IUPAC name is methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+).
Molecular Properties
| Compound Name | methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+) |
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| PubChem CID | 139176200 |
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| Molecular Formula | C42H36N2O6SV |
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| Molecular Weight | 747.77 g/mol |
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| Exact Mass | 747.17 |
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| IUPAC Name | methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+) |
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| SMILES | CS(C)=O.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[O-2].[V+4].c1cc(-c2ccncc2)ccn1 |
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| InChI | InChI=1S/2C15H12O2.C10H8N2.C2H6OS.O.V/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-4(2)3;;/h2*1-11,16H;1-8H;1-2H3;;/q;;;;-2;+4/p-2/b2*14-11-;;;; |
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| InChIKey | FULXXGGHIVUHGF-BBUPTDOFSA-L |
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| XLogP | 6.56 |
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| TPSA | 151.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 747.77 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+)?
The IUPAC name of methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+) (CID 139176200) is methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+).
What is the SMILES notation for methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+)?
The canonical SMILES for methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+) is CS(C)=O.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[O-2].[V+4].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+)?
The InChIKey is FULXXGGHIVUHGF-BBUPTDOFSA-L. The full InChI is InChI=1S/2C15H12O2.C10H8N2.C2H6OS.O.V/c2*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-4(2)3;;/h2*1-11,16H;1-8H;1-2H3;;/q;;;;-2;+4/p-2/b2*14-11-;;;;.
What are the key properties of methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+)?
methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+) has a molecular weight of 747.77 g/mol, XLogP of 6.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfinylmethane;bis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate);oxygen(2-);4-pyridin-4-ylpyridine;vanadium(4+) is sourced from PubChem (CID 139176200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).