Bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate

C₃₂H₃₀N₆O₆S₂V₂ — CID 139059781

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
• PubChem CID: 139059781
• Molecular Formula: C₃₂H₃₀N₆O₆S₂V₂
• Molecular Weight: 760.65 g/mol
• Exact Mass: 760.05
• IUPAC Name: bis((Z)-4-oxopent-2-en-2-olate);bis(oxygen(2-));bis(2-pyridin-2-ylpyridine);bis(vanadium(4+));diisothiocyanate
• 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
• 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-
• InChIKey: UCQIAFYPUODJRN-OCRKPARWSA-L
• XLogP: 5.04
• TPSA: 233.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).

Sources

• PubChem CID 139059781 — identifiers, structure, computed properties (public domain)

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