1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate

C32H40N2NiO2 — CID 159332092

IUPAC1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
SMILESCCCCC(/C=N/c1ccccc1)=N\c1ccccc1.CCCCCc1cc([O-])c([O-])c(CCC)c1.[Ni+2]
InChIInChI=1S/C18H20N2.C14H22O2.Ni/c1-2-3-10-18(20-17-13-8-5-9-14-17)15-19-16-11-6-4-7-12-16;1-3-5-6-8-11-9-12(7-4-2)14(16)13(15)10-11;/h4-9,11-15H,2-3,10H2,1H3;9-10,15-16H,3-8H2,1-2H3;/q;;+2/p-2/b19-15+,20-18+;;
InChIKeyLFBVJOGMDNOUSU-OEBFZPLPSA-L
MW543.38 g/mol
LogP7.87
Rot. Bonds12

About 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate

1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate (PubChem CID 159332092) has the molecular formula C32H40N2NiO2 and a molecular weight of 543.38 g/mol. Its IUPAC name is 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate.

Molecular Properties

Compound Name1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
PubChem CID159332092
Molecular FormulaC32H40N2NiO2
Molecular Weight543.38 g/mol
Exact Mass542.24
IUPAC Name1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate
SMILESCCCCC(/C=N/c1ccccc1)=N\c1ccccc1.CCCCCc1cc([O-])c([O-])c(CCC)c1.[Ni+2]
InChIInChI=1S/C18H20N2.C14H22O2.Ni/c1-2-3-10-18(20-17-13-8-5-9-14-17)15-19-16-11-6-4-7-12-16;1-3-5-6-8-11-9-12(7-4-2)14(16)13(15)10-11;/h4-9,11-15H,2-3,10H2,1H3;9-10,15-16H,3-8H2,1-2H3;/q;;+2/p-2/b19-15+,20-18+;;
InChIKeyLFBVJOGMDNOUSU-OEBFZPLPSA-L
XLogP7.87
TPSA70.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.38
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-N,6-N-diphenyldodecane-5,6-diimine;5-ethyl-3-propylbenzene-1,2-diolate;nickel(2+)
CID 157289350
4,5-dimethylbenzene-1,2-diolate;1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+)
CID 158240323
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
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
5-N,6-N-bis(3,5-dipentylphenyl)dodecane-5,6-diimine;5-ethyl-3-pentylbenzene-1,2-diolate;nickel(2+)
CID 158089514
1-N-(3,5-dipentylphenyl)-2-N-(4-dodec-1-enylphenyl)hexane-1,2-diimine;nickel
CID 173191328
1-N,2-N-bis(3-pentadec-1-enylphenyl)hexane-1,2-diimine;3-ethylbenzene-1,2-diolate;nickel(2+)
CID 157432785
1-N-[4-[(E)-but-1-enyl]phenyl]-2-N-phenylhexane-1,2-diimine;nickel
CID 87911957
1-N,2-N-bis(3,5-dipropylphenyl)pentadecane-1,2-diimine
CID 87910663
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate?
The IUPAC name of 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate (CID 159332092) is 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate.
What is the SMILES notation for 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate?
The canonical SMILES for 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate is CCCCC(/C=N/c1ccccc1)=N\c1ccccc1.CCCCCc1cc([O-])c([O-])c(CCC)c1.[Ni+2].
What is the InChIKey of 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate?
The InChIKey is LFBVJOGMDNOUSU-OEBFZPLPSA-L. The full InChI is InChI=1S/C18H20N2.C14H22O2.Ni/c1-2-3-10-18(20-17-13-8-5-9-14-17)15-19-16-11-6-4-7-12-16;1-3-5-6-8-11-9-12(7-4-2)14(16)13(15)10-11;/h4-9,11-15H,2-3,10H2,1H3;9-10,15-16H,3-8H2,1-2H3;/q;;+2/p-2/b19-15+,20-18+;;.
What are the key properties of 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate?
1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate has a molecular weight of 543.38 g/mol, XLogP of 7.87, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-diphenylhexane-1,2-diimine;nickel(2+);5-pentyl-3-propylbenzene-1,2-diolate is sourced from PubChem (CID 159332092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).