3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate

C27H33N2O5V-5 — CID 139133172

IUPAC3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.O.[O-2].[O-]c1ccccc1/C=N/Cc1ccccn1.[V]
InChIInChI=1S/C14H22O2.C13H12N2O.H2O.O.V/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;;;/h7-8,15-16H,1-6H3;1-9,16H,10H2;1H2;;/q;;;-2;/p-3/b;14-9+;;;
InChIKeyKFIZPMINDPIJIB-MDWIUGEESA-K
MW516.51 g/mol
LogP3.26
Rot. Bonds3

About 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate

3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate (PubChem CID 139133172) has the molecular formula C27H33N2O5V-5 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate.

Molecular Properties

Compound Name3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate
PubChem CID139133172
Molecular FormulaC27H33N2O5V-5
Molecular Weight516.51 g/mol
Exact Mass516.19
IUPAC Name3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate
SMILESCC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.O.[O-2].[O-]c1ccccc1/C=N/Cc1ccccn1.[V]
InChIInChI=1S/C14H22O2.C13H12N2O.H2O.O.V/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;;;/h7-8,15-16H,1-6H3;1-9,16H,10H2;1H2;;/q;;;-2;/p-3/b;14-9+;;;
InChIKeyKFIZPMINDPIJIB-MDWIUGEESA-K
XLogP3.26
TPSA154.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[Bis(2-hydroxy-3,5-di-t-butylbenzyl)aminomethyl]pyridine
CID 12073390
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;bis(propan-2-olate);zirconium(4+)
CID 139039285
2,4-Ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate;hafnium(4+);bis(propan-2-olate)
CID 139039286
4-Tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;3,5-ditert-butylbenzene-1,2-diolate;nickel(2+)
CID 139047677
Naphthalene-2,3-diolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139059130
(Nitrato-kappaO)[1-(pyridin-2-ylmethyliminomethyl)naphthalen-2-olato-kappaO]copper(II)
CID 139066860
Nitrato[1-(2-pyridylmethyliminomethyl)naphthalen-2-olato]zinc(II)
CID 139067441
[Ti{(2-C5H4N)CH2N{2-O-3,5-C6H3(t-Bu)2}2}(NMe2)2]
CID 139096121
(salen)Zn(py)
CID 139128919
MoO(OPy)(3,6-DBCat)2
CID 139130158
3,5-Ditert-butylbenzene-1,2-diolate;platinum(2+);2-pyridin-2-ylpyridine
CID 139132626
2,4-Ditert-butyl-6-phenylazanidylphenolate;palladium(2+);2-pyridin-2-ylpyridine
CID 139133128

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate?
The IUPAC name of 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate (CID 139133172) is 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate.
What is the SMILES notation for 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate?
The canonical SMILES for 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate is CC(C)(C)c1cc([O-])c([O-])c(C(C)(C)C)c1.O.[O-2].[O-]c1ccccc1/C=N/Cc1ccccn1.[V].
What is the InChIKey of 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate?
The InChIKey is KFIZPMINDPIJIB-MDWIUGEESA-K. The full InChI is InChI=1S/C14H22O2.C13H12N2O.H2O.O.V/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;16-13-7-2-1-5-11(13)9-14-10-12-6-3-4-8-15-12;;;/h7-8,15-16H,1-6H3;1-9,16H,10H2;1H2;;/q;;;-2;/p-3/b;14-9+;;;.
What are the key properties of 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate?
3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate has a molecular weight of 516.51 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylbenzene-1,2-diolate;oxygen(2-);2-(pyridin-2-ylmethyliminomethyl)phenolate;vanadium;hydrate is sourced from PubChem (CID 139133172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).