2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium

C26H31N4O3V-5 — CID 139160033

About 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium

2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (PubChem CID 139160033) has the molecular formula C26H31N4O3V-5 and a molecular weight of 498.50 g/mol. Its IUPAC name is 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.

Molecular Properties

• Compound Name: 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
• PubChem CID: 139160033
• Molecular Formula: C26H31N4O3V-5
• Molecular Weight: 498.50 g/mol
• Exact Mass: 498.19
• IUPAC Name: 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
• SMILES: CC(C)(C)c1cc(/C=N/Nc2ccccn2)c([O-])c(C(C)(C)C)c1.[NH-]c1ccccc1[O-].[O-2].[V]
• InChI: InChI=1S/C20H27N3O.C6H6NO.O.V/c1-19(2,3)15-11-14(18(24)16(12-15)20(4,5)6)13-22-23-17-9-7-8-10-21-17;7-5-3-1-2-4-6(5)8;;/h7-13,24H,1-6H3,(H,21,23);1-4,7-8H;;/q;-1;-2;/p-2/b22-13+
• InChIKey: LWIXFIKEEGWRIM-ZNDJZUGPSA-L
• XLogP: 5.52
• TPSA: 135.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.50
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?

The IUPAC name of 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (CID 139160033) is 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.

What is the SMILES notation for 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?

The canonical SMILES for 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium is CC(C)(C)c1cc(/C=N/Nc2ccccn2)c([O-])c(C(C)(C)C)c1.[NH-]c1ccccc1[O-].[O-2].[V].

What is the InChIKey of 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?

The InChIKey is LWIXFIKEEGWRIM-ZNDJZUGPSA-L. The full InChI is InChI=1S/C20H27N3O.C6H6NO.O.V/c1-19(2,3)15-11-14(18(24)16(12-15)20(4,5)6)13-22-23-17-9-7-8-10-21-17;7-5-3-1-2-4-6(5)8;;/h7-13,24H,1-6H3,(H,21,23);1-4,7-8H;;/q;-1;-2;/p-2/b22-13+;;;.

What are the key properties of 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?

2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium has a molecular weight of 498.50 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium is sourced from PubChem (CID 139160033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).