About bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate
bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate (PubChem CID 139059781) has the molecular formula C32H30N6O6S2V2
and a molecular weight of 760.65 g/mol. Its IUPAC name is bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate.
Molecular Properties
| Compound Name | bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate |
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| PubChem CID | 139059781 |
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| Molecular Formula | C32H30N6O6S2V2 |
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| Molecular Weight | 760.65 g/mol |
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| Exact Mass | 760.05 |
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| IUPAC Name | bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate |
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| SMILES | CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[N-]=C=S.[N-]=C=S.[O-2].[O-2].[V+4].[V+4].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1 |
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| InChI | InChI=1S/2C10H8N2.2C5H8O2.2CNS.2O.2V/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;2*2-1-3;;;;/h2*1-8H;2*3,6H,1-2H3;;;;;;/q;;;;2*-1;2*-2;2*+4/p-2/b;;2*4-3-;;;;;; |
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| InChIKey | UCQIAFYPUODJRN-OCRKPARWSA-L |
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| XLogP | 5.04 |
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| TPSA | 233.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 760.65 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate?
The IUPAC name of bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate (CID 139059781) is bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate.
What is the SMILES notation for bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate?
The canonical SMILES for bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].[N-]=C=S.[N-]=C=S.[O-2].[O-2].[V+4].[V+4].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate?
The InChIKey is UCQIAFYPUODJRN-OCRKPARWSA-L. The full InChI is InChI=1S/2C10H8N2.2C5H8O2.2CNS.2O.2V/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*1-4(6)3-5(2)7;2*2-1-3;;;;/h2*1-8H;2*3,6H,1-2H3;;;;;;/q;;;;2*-1;2*-2;2*+4/p-2/b;;2*4-3-;;;;;;.
What are the key properties of bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate?
bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate has a molecular weight of 760.65 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate is sourced from PubChem (CID 139059781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).