1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel

C42H56N2NiO2 — CID 87740051

IUPAC1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel
SMILESCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCCc1cc(C)c(O)c2c(O)cccc12.[Ni]
InChIInChI=1S/C26H36N2.C16H20O2.Ni/c1-6-11-12-26(28-25-16-14-21(8-3)23(10-5)18-25)19-27-24-15-13-20(7-2)22(9-4)17-24;1-3-4-5-7-12-10-11(2)16(18)15-13(12)8-6-9-14(15)17;/h13-19H,6-12H2,1-5H3;6,8-10,17-18H,3-5,7H2,1-2H3;/b27-19+,28-26+;;
InChIKeyZMOZCECUJCKMCJ-GDQIXCMOSA-N
MW679.62 g/mol
LogP11.89
Rot. Bonds14

About 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel

1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel (PubChem CID 87740051) has the molecular formula C42H56N2NiO2 and a molecular weight of 679.62 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel
PubChem CID87740051
Molecular FormulaC42H56N2NiO2
Molecular Weight679.62 g/mol
Exact Mass678.37
IUPAC Name1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel
SMILESCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCCc1cc(C)c(O)c2c(O)cccc12.[Ni]
InChIInChI=1S/C26H36N2.C16H20O2.Ni/c1-6-11-12-26(28-25-16-14-21(8-3)23(10-5)18-25)19-27-24-15-13-20(7-2)22(9-4)17-24;1-3-4-5-7-12-10-11(2)16(18)15-13(12)8-6-9-14(15)17;/h13-19H,6-12H2,1-5H3;6,8-10,17-18H,3-5,7H2,1-2H3;/b27-19+,28-26+;;
InChIKeyZMOZCECUJCKMCJ-GDQIXCMOSA-N
XLogP11.89
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 511.89
H-Bond Donors ≤ 52
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

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CID 87739781
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CID 87875080
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-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
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-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
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CID 91101364
1-N,2-N-bis(4-octylphenyl)hexane-1,2-diimine
CID 87910681
1-N,2-N-bis(3,4-dipentylphenyl)hexane-1,2-diimine;1-N,2-N-bis[3-(2-trimethylsilylethyl)phenyl]decane-1,2-diimine;3-butyl-2-carboxy-6-hydroxyphenolate;nickel(2+)
CID 173181095
1-N,2-N-bis(3-tetradec-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191341
1-N,2-N-bis(3-icos-1-enylphenyl)hexane-1,2-diimine;palladium
CID 173191286

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel?
The IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel (CID 87740051) is 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel.
What is the SMILES notation for 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel?
The canonical SMILES for 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel is CCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCCc1cc(C)c(O)c2c(O)cccc12.[Ni].
What is the InChIKey of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel?
The InChIKey is ZMOZCECUJCKMCJ-GDQIXCMOSA-N. The full InChI is InChI=1S/C26H36N2.C16H20O2.Ni/c1-6-11-12-26(28-25-16-14-21(8-3)23(10-5)18-25)19-27-24-15-13-20(7-2)22(9-4)17-24;1-3-4-5-7-12-10-11(2)16(18)15-13(12)8-6-9-14(15)17;/h13-19H,6-12H2,1-5H3;6,8-10,17-18H,3-5,7H2,1-2H3;/b27-19+,28-26+;;.
What are the key properties of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel?
1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel has a molecular weight of 679.62 g/mol, XLogP of 11.89, 14 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)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel is sourced from PubChem (CID 87740051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).