1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)

C29H34N2NiO2 — CID 158680156

IUPAC1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCC(/C=N/c1cc(C)cc(C)c1)=N\c1cc(C)cc(C)c1.Cc1ccc([O-])c([O-])c1.[Ni+2]
InChIInChI=1S/C22H28N2.C7H8O2.Ni/c1-6-7-8-20(24-22-13-18(4)10-19(5)14-22)15-23-21-11-16(2)9-17(3)12-21;1-5-2-3-6(8)7(9)4-5;/h9-15H,6-8H2,1-5H3;2-4,8-9H,1H3;/q;;+2/p-2/b23-15+,24-20+;;
InChIKeyIFACWETWPDCSBC-VVSKIQAOSA-L
MW501.30 g/mol
LogP6.73
Rot. Bonds6

About 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)

1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+) (PubChem CID 158680156) has the molecular formula C29H34N2NiO2 and a molecular weight of 501.30 g/mol. Its IUPAC name is 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+).

Molecular Properties

Compound Name1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)
PubChem CID158680156
Molecular FormulaC29H34N2NiO2
Molecular Weight501.30 g/mol
Exact Mass500.20
IUPAC Name1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)
SMILESCCCCC(/C=N/c1cc(C)cc(C)c1)=N\c1cc(C)cc(C)c1.Cc1ccc([O-])c([O-])c1.[Ni+2]
InChIInChI=1S/C22H28N2.C7H8O2.Ni/c1-6-7-8-20(24-22-13-18(4)10-19(5)14-22)15-23-21-11-16(2)9-17(3)12-21;1-5-2-3-6(8)7(9)4-5;/h9-15H,6-8H2,1-5H3;2-4,8-9H,1H3;/q;;+2/p-2/b23-15+,24-20+;;
InChIKeyIFACWETWPDCSBC-VVSKIQAOSA-L
XLogP6.73
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.30
LogP ≤ 56.73
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

4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)
CID 158240323
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine
CID 87875436
1-N-(3,5-diethylphenyl)-2-N-phenylhexane-1,2-diimine;nickel
CID 87875435
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
CID 159332092
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
N-ethyl-2-[2-[2-(ethylamino)-4-methylphenyl]iminodecylideneamino]-5-methylaniline;nickel
CID 87912156
1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
CID 157432785
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)?
The IUPAC name of 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+) (CID 158680156) is 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+).
What is the SMILES notation for 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)?
The canonical SMILES for 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+) is CCCCC(/C=N/c1cc(C)cc(C)c1)=N\c1cc(C)cc(C)c1.Cc1ccc([O-])c([O-])c1.[Ni+2].
What is the InChIKey of 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)?
The InChIKey is IFACWETWPDCSBC-VVSKIQAOSA-L. The full InChI is InChI=1S/C22H28N2.C7H8O2.Ni/c1-6-7-8-20(24-22-13-18(4)10-19(5)14-22)15-23-21-11-16(2)9-17(3)12-21;1-5-2-3-6(8)7(9)4-5;/h9-15H,6-8H2,1-5H3;2-4,8-9H,1H3;/q;;+2/p-2/b23-15+,24-20+;;.
What are the key properties of 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+)?
1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+) has a molecular weight of 501.30 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3,5-dimethylphenyl)hexane-1,2-diimine;4-methylbenzene-1,2-diolate;nickel(2+) is sourced from PubChem (CID 158680156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).