3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)

C34H46N2NiO2 — CID 158275751

IUPAC3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/c2ccccn2)c1.CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].[Ni+2]
InChIInChI=1S/C20H26N2.C14H22O2.Ni/c1-19(2,3)15-10-11-17(20(4,5)6)18(13-15)22-14-16-9-7-8-12-21-16;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h7-14H,1-6H3;7-8,15-16H,1-6H3;/q;;+2/p-2/b22-14+;;
InChIKeyGJOVSOMXUFGCIX-JYFUHLDJSA-L
MW573.45 g/mol
LogP7.85
Rot. Bonds2

About 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)

3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) (PubChem CID 158275751) has the molecular formula C34H46N2NiO2 and a molecular weight of 573.45 g/mol. Its IUPAC name is 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+).

Molecular Properties

Compound Name3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
PubChem CID158275751
Molecular FormulaC34H46N2NiO2
Molecular Weight573.45 g/mol
Exact Mass572.29
IUPAC Name3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/c2ccccn2)c1.CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].[Ni+2]
InChIInChI=1S/C20H26N2.C14H22O2.Ni/c1-19(2,3)15-10-11-17(20(4,5)6)18(13-15)22-14-16-9-7-8-12-21-16;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h7-14H,1-6H3;7-8,15-16H,1-6H3;/q;;+2/p-2/b22-14+;;
InChIKeyGJOVSOMXUFGCIX-JYFUHLDJSA-L
XLogP7.85
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.45
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
CID 161207320
bis(chlorocopper(1+));bis(2,4-ditert-butyl-6-(pyridin-2-ylmethylideneamino)phenolate)
CID 71492034
bis(copper(1+));3,6-ditert-butylbenzene-1,2-diolate;N-(2,6-dimethylphenyl)-1-pyridin-2-ylmethanimine
CID 158112797
3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)
CID 160633623
N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine
CID 69499017
dioxidanium;copper;2-(pyridin-2-ylmethylideneamino)phenolate;bromide
CID 139147508
N-(2-tert-butylquinolin-8-yl)-1-pyridin-2-ylmethanimine
CID 101430447
manganese(3+);1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;diisothiocyanate
CID 11826597
bis(palladium(2+));1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;tetraacetate
CID 71620227
N-tert-butyl-1-pyridin-2-ylmethanimine
CID 11389570
N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine
CID 4616068
N-(2,5-ditert-butylphenyl)-1-pyrimidin-2-ylethanimine
CID 87960916

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
The IUPAC name of 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) (CID 158275751) is 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+).
What is the SMILES notation for 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
The canonical SMILES for 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) is CC(C)(C)c1ccc(C(C)(C)C)c(/N=C/c2ccccn2)c1.CC(C)(C)c1ccc(C(C)(C)C)c([O-])c1[O-].[Ni+2].
What is the InChIKey of 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
The InChIKey is GJOVSOMXUFGCIX-JYFUHLDJSA-L. The full InChI is InChI=1S/C20H26N2.C14H22O2.Ni/c1-19(2,3)15-10-11-17(20(4,5)6)18(13-15)22-14-16-9-7-8-12-21-16;1-13(2,3)9-7-8-10(14(4,5)6)12(16)11(9)15;/h7-14H,1-6H3;7-8,15-16H,1-6H3;/q;;+2/p-2/b22-14+;;.
What are the key properties of 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) has a molecular weight of 573.45 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) is sourced from PubChem (CID 158275751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).