4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)

C26H28N2NiO2 — CID 158240323

IUPAC4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)
SMILESCCCCC(/C=N/c1ccccc1)=N\c1ccccc1.Cc1cc([O-])c([O-])cc1C.[Ni+2]
InChIInChI=1S/C18H20N2.C8H10O2.Ni/c1-2-3-10-18(20-17-13-8-5-9-14-17)15-19-16-11-6-4-7-12-16;1-5-3-7(9)8(10)4-6(5)2;/h4-9,11-15H,2-3,10H2,1H3;3-4,9-10H,1-2H3;/q;;+2/p-2/b19-15+,20-18+;;
InChIKeyGFLRXPDYZZNZTI-OEBFZPLPSA-L
MW459.22 g/mol
LogP5.80
Rot. Bonds6

About 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)

4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+) (PubChem CID 158240323) has the molecular formula C26H28N2NiO2 and a molecular weight of 459.22 g/mol. Its IUPAC name is 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+).

Molecular Properties

Compound Name4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)
PubChem CID158240323
Molecular FormulaC26H28N2NiO2
Molecular Weight459.22 g/mol
Exact Mass458.15
IUPAC Name4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)
SMILESCCCCC(/C=N/c1ccccc1)=N\c1ccccc1.Cc1cc([O-])c([O-])cc1C.[Ni+2]
InChIInChI=1S/C18H20N2.C8H10O2.Ni/c1-2-3-10-18(20-17-13-8-5-9-14-17)15-19-16-11-6-4-7-12-16;1-5-3-7(9)8(10)4-6(5)2;/h4-9,11-15H,2-3,10H2,1H3;3-4,9-10H,1-2H3;/q;;+2/p-2/b19-15+,20-18+;;
InChIKeyGFLRXPDYZZNZTI-OEBFZPLPSA-L
XLogP5.80
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.22
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+) with MolForge

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Related Compounds

1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
CID 159332092
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine
CID 87875436
1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)
CID 158680156
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine;nickel
CID 87875435
1-N-[4-[(E)-but-1-enyl]phenyl]-2-N-phenylhexane-1,2-diimine;nickel
CID 87911957
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N,2-N-bis(4-prop-1-enylphenyl)heptane-1,2-diimine
CID 87912107
1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
CID 157432785
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
5-N,6-N-diphenyldodecane-5,6-diimine;4-ethyl-5-propylbenzene-1,2-diolate;nickel(2+)
CID 162040579
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)?
The IUPAC name of 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+) (CID 158240323) is 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+).
What is the SMILES notation for 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)?
The canonical SMILES for 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+) is CCCCC(/C=N/c1ccccc1)=N\c1ccccc1.Cc1cc([O-])c([O-])cc1C.[Ni+2].
What is the InChIKey of 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)?
The InChIKey is GFLRXPDYZZNZTI-OEBFZPLPSA-L. The full InChI is InChI=1S/C18H20N2.C8H10O2.Ni/c1-2-3-10-18(20-17-13-8-5-9-14-17)15-19-16-11-6-4-7-12-16;1-5-3-7(9)8(10)4-6(5)2;/h4-9,11-15H,2-3,10H2,1H3;3-4,9-10H,1-2H3;/q;;+2/p-2/b19-15+,20-18+;;.
What are the key properties of 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)?
4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+) has a molecular weight of 459.22 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+) is sourced from PubChem (CID 158240323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).