1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel

C43H58N2NiO2 — CID 87739781

IUPAC1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
SMILESCCCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCc1cc(O)c(O)c2cccc(C)c12.[Ni]
InChIInChI=1S/C28H40N2.C15H18O2.Ni/c1-6-11-12-13-14-28(30-27-18-16-23(8-3)25(10-5)20-27)21-29-26-17-15-22(7-2)24(9-4)19-26;1-3-4-7-11-9-13(16)15(17)12-8-5-6-10(2)14(11)12;/h15-21H,6-14H2,1-5H3;5-6,8-9,16-17H,3-4,7H2,1-2H3;/b29-21+,30-28+;;
InChIKeyIIICOKMVJILWKH-INVJMLCWSA-N
MW693.64 g/mol
LogP12.28
Rot. Bonds15

About 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel

1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel (PubChem CID 87739781) has the molecular formula C43H58N2NiO2 and a molecular weight of 693.64 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
PubChem CID87739781
Molecular FormulaC43H58N2NiO2
Molecular Weight693.64 g/mol
Exact Mass692.39
IUPAC Name1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
SMILESCCCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCc1cc(O)c(O)c2cccc(C)c12.[Ni]
InChIInChI=1S/C28H40N2.C15H18O2.Ni/c1-6-11-12-13-14-28(30-27-18-16-23(8-3)25(10-5)20-27)21-29-26-17-15-22(7-2)24(9-4)19-26;1-3-4-7-11-9-13(16)15(17)12-8-5-6-10(2)14(11)12;/h15-21H,6-14H2,1-5H3;5-6,8-9,16-17H,3-4,7H2,1-2H3;/b29-21+,30-28+;;
InChIKeyIIICOKMVJILWKH-INVJMLCWSA-N
XLogP12.28
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.64
LogP ≤ 512.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel
CID 87740051
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel
CID 87739741
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
3-N,4-N-bis(3,4-dibutylphenyl)decane-3,4-diimine;4-bromo-5-methylnaphthalene-1,2-diol
CID 87910748
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
CID 87875400
9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
CID 87911686
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel?
The IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel (CID 87739781) is 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel.
What is the SMILES notation for 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel?
The canonical SMILES for 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel is CCCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCc1cc(O)c(O)c2cccc(C)c12.[Ni].
What is the InChIKey of 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel?
The InChIKey is IIICOKMVJILWKH-INVJMLCWSA-N. The full InChI is InChI=1S/C28H40N2.C15H18O2.Ni/c1-6-11-12-13-14-28(30-27-18-16-23(8-3)25(10-5)20-27)21-29-26-17-15-22(7-2)24(9-4)19-26;1-3-4-7-11-9-13(16)15(17)12-8-5-6-10(2)14(11)12;/h15-21H,6-14H2,1-5H3;5-6,8-9,16-17H,3-4,7H2,1-2H3;/b29-21+,30-28+;;.
What are the key properties of 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel?
1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel has a molecular weight of 693.64 g/mol, XLogP of 12.28, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel is sourced from PubChem (CID 87739781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).