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

C36H50N2NiO3 — CID 160633623

IUPAC3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/Cc2ccccn2)c1.COc1cc(C(C)(C)C)c([O-])c([O-])c1C(C)(C)C.[Ni+2]
InChIInChI=1S/C21H28N2.C15H24O3.Ni/c1-20(2,3)16-10-11-18(21(4,5)6)19(15-16)23-14-12-17-9-7-8-13-22-17;1-14(2,3)9-8-10(18-7)11(15(4,5)6)13(17)12(9)16;/h7-11,13-15H,12H2,1-6H3;8,16-17H,1-7H3;/q;;+2/p-2/b23-14+;;
InChIKeyRIFYURCFEJBDJC-PQZUSRQGSA-L
MW617.50 g/mol
LogP8.06
Rot. Bonds4

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

3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+) (PubChem CID 160633623) has the molecular formula C36H50N2NiO3 and a molecular weight of 617.50 g/mol. Its IUPAC name is 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+).

Molecular Properties

Compound Name3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)
PubChem CID160633623
Molecular FormulaC36H50N2NiO3
Molecular Weight617.50 g/mol
Exact Mass616.32
IUPAC Name3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(/N=C/Cc2ccccn2)c1.COc1cc(C(C)(C)C)c([O-])c([O-])c1C(C)(C)C.[Ni+2]
InChIInChI=1S/C21H28N2.C15H24O3.Ni/c1-20(2,3)16-10-11-18(21(4,5)6)19(15-16)23-14-12-17-9-7-8-13-22-17;1-14(2,3)9-8-10(18-7)11(15(4,5)6)13(17)12(9)16;/h7-11,13-15H,12H2,1-6H3;8,16-17H,1-7H3;/q;;+2/p-2/b23-14+;;
InChIKeyRIFYURCFEJBDJC-PQZUSRQGSA-L
XLogP8.06
TPSA80.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 58.06
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-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
CID 161207320
3,6-ditert-butylbenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-1-pyridin-2-ylmethanimine;nickel(2+)
CID 158275751
N-(2,5-ditert-butylphenyl)-2-pyrimidin-2-ylethanimine
CID 69499017
N-(2,5-ditert-butylphenyl)-2-pyrazin-2-ylethanimine;nickel
CID 87878645
N-[2,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2-pyridin-2-ylethanimine
CID 68747629
nickel;2-pyridin-2-yl-N-[2,3,5,6-tetramethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]ethanimine;tetrahydrobromide
CID 173107216
dicopper;bis(5-tert-butyl-2-methoxy-N,N-bis(pyridin-2-ylmethyl)aniline);bis(tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide);dihydroxide
CID 139115335
N-[4-[3,5-dimethyl-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-dimethylphenyl]-2-pyridin-2-ylethanimine;nickel;tetrahydrobromide
CID 173107657
2-[(2-bromo-4-tert-butylphenoxy)methyl]pyridine
CID 170931613
N-[2,5-dimethyl-4-(pyridin-2-ylmethylideneamino)phenyl]-2-pyridin-2-ylethanimine
CID 68746503
bis(chlorocopper(1+));bis(2,4-ditert-butyl-6-(pyridin-2-ylmethylideneamino)phenolate)
CID 71492034
N-[4-[3,5-di(propan-2-yl)-4-(2-pyridin-2-ylethylideneamino)phenyl]-2,6-di(propan-2-yl)phenyl]-2-pyridin-2-ylethanimine
CID 68749083

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)?
The IUPAC name of 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+) (CID 160633623) is 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+).
What is the SMILES notation for 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)?
The canonical SMILES for 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+) is CC(C)(C)c1ccc(C(C)(C)C)c(/N=C/Cc2ccccn2)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)-2-pyridin-2-ylethanimine;nickel(2+)?
The InChIKey is RIFYURCFEJBDJC-PQZUSRQGSA-L. The full InChI is InChI=1S/C21H28N2.C15H24O3.Ni/c1-20(2,3)16-10-11-18(21(4,5)6)19(15-16)23-14-12-17-9-7-8-13-22-17;1-14(2,3)9-8-10(18-7)11(15(4,5)6)13(17)12(9)16;/h7-11,13-15H,12H2,1-6H3;8,16-17H,1-7H3;/q;;+2/p-2/b23-14+;;.
What are the key properties of 3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+)?
3,6-ditert-butyl-4-methoxybenzene-1,2-diolate;N-(2,5-ditert-butylphenyl)-2-pyridin-2-ylethanimine;nickel(2+) has a molecular weight of 617.50 g/mol, XLogP of 8.06, 4 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)-2-pyridin-2-ylethanimine;nickel(2+) is sourced from PubChem (CID 160633623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).