3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium

C34H46N3O4V-5 — CID 139139816

IUPAC3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc(/C=N/Nc2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[O-2].[V]
InChIInChI=1S/C20H27N3O.C14H22O2.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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;;/h7-13,24H,1-6H3,(H,21,23);7-8,15-16H,1-6H3;;/q;;-2;/p-3/b22-13+;;;
InChIKeyJKRAPVSOOODCBT-ZNDJZUGPSA-K
MW611.70 g/mol
LogP6.50
Rot. Bonds3

About 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium

3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (PubChem CID 139139816) has the molecular formula C34H46N3O4V-5 and a molecular weight of 611.70 g/mol. Its IUPAC name is 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.

Molecular Properties

Compound Name3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
PubChem CID139139816
Molecular FormulaC34H46N3O4V-5
Molecular Weight611.70 g/mol
Exact Mass611.30
IUPAC Name3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
SMILESCC(C)(C)c1cc(/C=N/Nc2ccccn2)c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[O-2].[V]
InChIInChI=1S/C20H27N3O.C14H22O2.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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;;/h7-13,24H,1-6H3,(H,21,23);7-8,15-16H,1-6H3;;/q;;-2;/p-3/b22-13+;;;
InChIKeyJKRAPVSOOODCBT-ZNDJZUGPSA-K
XLogP6.50
TPSA134.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.70
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate
CID 139044017
3,5-Ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate
CID 139133172
benzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
CID 139139813
3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
CID 139139814
benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139139815
3,5-Ditert-butylbenzene-1,2-diolate;phenyl(pyridin-2-yl)diazene;platinum(2+)
CID 139149562
Bis(3,5-ditert-butylbenzene-1,2-diolate);bis(phenyl(pyridin-2-yl)diazene);bis(platinum(2+))
CID 139149563
3,5-Ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene
CID 139157153
2-azanidyl-4-tert-butylphenolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
CID 139160032
2-azanidylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139160033
2-azanidyl-4-tert-butylphenolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139160034
manganese(2+);bis(2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate)
CID 139161130

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
The IUPAC name of 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (CID 139139816) is 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.
What is the SMILES notation for 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
The canonical SMILES for 3,5-ditert-butylbenzene-1,2-diolate;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)c1cc([O-])c([O-])c(C(C)(C)C)c1.[O-2].[V].
What is the InChIKey of 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
The InChIKey is JKRAPVSOOODCBT-ZNDJZUGPSA-K. The full InChI is InChI=1S/C20H27N3O.C14H22O2.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;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;;/h7-13,24H,1-6H3,(H,21,23);7-8,15-16H,1-6H3;;/q;;-2;/p-3/b22-13+;;;.
What are the key properties of 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium has a molecular weight of 611.70 g/mol, XLogP of 6.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium is sourced from PubChem (CID 139139816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).