3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)

C35H48N2NiO3 — CID 161207320

IUPAC3,6-ditert-butyl-4-methoxybenzene-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.COc1cc(C(C)(C)C)c([O-])c([O-])c1C(C)(C)C.[Ni+2]
InChIInChI=1S/C20H26N2.C15H24O3.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;1-14(2,3)9-8-10(18-7)11(15(4,5)6)13(17)12(9)16;/h7-14H,1-6H3;8,16-17H,1-7H3;/q;;+2/p-2/b22-14+;;
InChIKeyUVTWEWWMVPCOKB-JYFUHLDJSA-L
MW603.47 g/mol
LogP7.86
Rot. Bonds3

About 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)

3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) (PubChem CID 161207320) has the molecular formula C35H48N2NiO3 and a molecular weight of 603.47 g/mol. Its IUPAC name is 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+).

Molecular Properties

Compound Name3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
PubChem CID161207320
Molecular FormulaC35H48N2NiO3
Molecular Weight603.47 g/mol
Exact Mass602.30
IUPAC Name3,6-ditert-butyl-4-methoxybenzene-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.COc1cc(C(C)(C)C)c([O-])c([O-])c1C(C)(C)C.[Ni+2]
InChIInChI=1S/C20H26N2.C15H24O3.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;1-14(2,3)9-8-10(18-7)11(15(4,5)6)13(17)12(9)16;/h7-14H,1-6H3;8,16-17H,1-7H3;/q;;+2/p-2/b22-14+;;
InChIKeyUVTWEWWMVPCOKB-JYFUHLDJSA-L
XLogP7.86
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.47
LogP ≤ 57.86
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

3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
CID 158275751
3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)
CID 160633623
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
N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine
CID 69499017
N-[4-[3,4-bis(pyridin-2-ylmethylideneamino)phenoxy]-2-(pyridin-2-ylmethylideneamino)phenyl]-1-pyridin-2-ylmethanimine
CID 4616068
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
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-1-pyridin-2-ylmethanimine
CID 23850129
bis(palladium(2+));1-pyridin-2-yl-N-[2-(pyridin-2-ylmethylideneamino)phenyl]methanimine;tetraacetate
CID 71620227
N-(2,6-diethylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+);phenanthrene-9,10-diolate
CID 161039085

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
The IUPAC name of 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) (CID 161207320) is 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+).
What is the SMILES notation for 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
The canonical SMILES for 3,6-ditert-butyl-4-methoxybenzene-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.COc1cc(C(C)(C)C)c([O-])c([O-])c1C(C)(C)C.[Ni+2].
What is the InChIKey of 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
The InChIKey is UVTWEWWMVPCOKB-JYFUHLDJSA-L. The full InChI is InChI=1S/C20H26N2.C15H24O3.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;1-14(2,3)9-8-10(18-7)11(15(4,5)6)13(17)12(9)16;/h7-14H,1-6H3;8,16-17H,1-7H3;/q;;+2/p-2/b22-14+;;.
What are the key properties of 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)?
3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) has a molecular weight of 603.47 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+) is sourced from PubChem (CID 161207320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).