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

C26H30N3O4V-5 — CID 139139814

IUPAC3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[O-2].[O-]c1ccccc1/C=N/Nc1ccccn1.[V]
InChIInChI=1S/C14H22O2.C12H11N3O.O.V/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;16-11-6-2-1-5-10(11)9-14-15-12-7-3-4-8-13-12;;/h7-8,15-16H,1-6H3;1-9,16H,(H,13,15);;/q;;-2;/p-3/b;14-9+;;
InChIKeyCJAKQELFFYGWLU-JIHFSCHTSA-K
MW499.49 g/mol
LogP3.91
Rot. Bonds3

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

3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium (PubChem CID 139139814) has the molecular formula C26H30N3O4V-5 and a molecular weight of 499.49 g/mol. Its IUPAC name is 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium.

Molecular Properties

Compound Name3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
PubChem CID139139814
Molecular FormulaC26H30N3O4V-5
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Name3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[O-2].[O-]c1ccccc1/C=N/Nc1ccccn1.[V]
InChIInChI=1S/C14H22O2.C12H11N3O.O.V/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;16-11-6-2-1-5-10(11)9-14-15-12-7-3-4-8-13-12;;/h7-8,15-16H,1-6H3;1-9,16H,(H,13,15);;/q;;-2;/p-3/b;14-9+;;
InChIKeyCJAKQELFFYGWLU-JIHFSCHTSA-K
XLogP3.91
TPSA134.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 53.91
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
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;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
CID 139139816
3,5-Ditert-butylbenzene-1,2-diolate;phenyl(pyridin-2-yl)diazene;platinum(2+)
CID 139149562
3,5-Ditert-butylbenzene-1,2-diolate;palladium(2+);phenyl(pyridin-2-yl)diazene
CID 139157153
2-azanidylphenolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium
CID 139160031
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;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium?
The IUPAC name of 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium (CID 139139814) is 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium.
What is the SMILES notation for 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium?
The canonical SMILES for 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium is CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.[O-2].[O-]c1ccccc1/C=N/Nc1ccccn1.[V].
What is the InChIKey of 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium?
The InChIKey is CJAKQELFFYGWLU-JIHFSCHTSA-K. The full InChI is InChI=1S/C14H22O2.C12H11N3O.O.V/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;16-11-6-2-1-5-10(11)9-14-15-12-7-3-4-8-13-12;;/h7-8,15-16H,1-6H3;1-9,16H,(H,13,15);;/q;;-2;/p-3/b;14-9+;;.
What are the key properties of 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium?
3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium has a molecular weight of 499.49 g/mol, XLogP of 3.91, 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;oxygen(2-);2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;vanadium is sourced from PubChem (CID 139139814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).