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

C26H30N3O4V-5 — CID 139139815

IUPACbenzene-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.[O-2].[O-]c1ccccc1[O-].[V]
InChIInChI=1S/C20H27N3O.C6H6O2.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;;-2;/p-3/b22-13+;;;
InChIKeyUPCRPPISMCRJHM-ZNDJZUGPSA-K
MW499.49 g/mol
LogP3.91
Rot. Bonds3

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

benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (PubChem CID 139139815) has the molecular formula C26H30N3O4V-5 and a molecular weight of 499.49 g/mol. Its IUPAC name is benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.

Molecular Properties

Compound Namebenzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium
PubChem CID139139815
Molecular FormulaC26H30N3O4V-5
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Namebenzene-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.[O-2].[O-]c1ccccc1[O-].[V]
InChIInChI=1S/C20H27N3O.C6H6O2.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;;-2;/p-3/b22-13+;;;
InChIKeyUPCRPPISMCRJHM-ZNDJZUGPSA-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

3,5-Ditert-butyl-4-hydroxybenzaldehyde 2-pyridinylhydrazone
CID 135470825
dicopper;4-tert-butyl-2,6-bis[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;methanol;methanolate;diperchlorate
CID 139044017
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
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 benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
The IUPAC name of benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium (CID 139139815) is benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium.
What is the SMILES notation for benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
The canonical SMILES for benzene-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.[O-2].[O-]c1ccccc1[O-].[V].
What is the InChIKey of benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
The InChIKey is UPCRPPISMCRJHM-ZNDJZUGPSA-K. The full InChI is InChI=1S/C20H27N3O.C6H6O2.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;;-2;/p-3/b22-13+;;;.
What are the key properties of benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium?
benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);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 benzene-1,2-diolate;2,4-ditert-butyl-6-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate;oxygen(2-);vanadium is sourced from PubChem (CID 139139815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).