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

C30H39N4O3V-5 — CID 139160034

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

2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (PubChem CID 139160034) has the molecular formula C30H39N4O3V-5 and a molecular weight of 554.61 g/mol. Its IUPAC name is 2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.

Molecular Properties

• Compound Name: 2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
• PubChem CID: 139160034
• Molecular Formula: C30H39N4O3V-5
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-azanidyl-4-tert-butylphenolate;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.CC(C)(C)c1ccc([O-])c([NH-])c1.[O-2].[V]
• InChI: InChI=1S/C20H27N3O.C10H14NO.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;1-10(2,3)7-4-5-9(12)8(11)6-7;;/h7-13,24H,1-6H3,(H,21,23);4-6,11-12H,1-3H3;;/q;-1;-2;/p-2/b22-13+
• InChIKey: GUOQWDMWALGADX-ZNDJZUGPSA-L
• XLogP: 6.82
• TPSA: 135.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	6.82
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-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?

The IUPAC name of 2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (CID 139160034) is 2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.

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

The canonical SMILES for 2-azanidyl-4-tert-butylphenolate;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.CC(C)(C)c1ccc([O-])c([NH-])c1.[O-2].[V].

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

The InChIKey is GUOQWDMWALGADX-ZNDJZUGPSA-L. The full InChI is InChI=1S/C20H27N3O.C10H14NO.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;1-10(2,3)7-4-5-9(12)8(11)6-7;;/h7-13,24H,1-6H3,(H,21,23);4-6,11-12H,1-3H3;;/q;-1;-2;/p-2/b22-13+;;;.

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

2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium has a molecular weight of 554.61 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium is sourced from PubChem (CID 139160034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).