1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel

C40H51BrN2NiO2 — CID 87739741

IUPAC1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel
SMILESCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCc1cc2cc(O)c(O)cc2cc1Br.[Ni]
InChIInChI=1S/C26H36N2.C14H15BrO2.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;1-2-3-4-9-5-10-7-13(16)14(17)8-11(10)6-12(9)15;/h13-19H,6-12H2,1-5H3;5-8,16-17H,2-4H2,1H3;/b27-19+,28-26+;;
InChIKeyJOIQVIUETSAIIW-GDQIXCMOSA-N
MW730.46 g/mol
LogP11.95
Rot. Bonds13

About 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel

1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel (PubChem CID 87739741) has the molecular formula C40H51BrN2NiO2 and a molecular weight of 730.46 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel
PubChem CID87739741
Molecular FormulaC40H51BrN2NiO2
Molecular Weight730.46 g/mol
Exact Mass728.25
IUPAC Name1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel
SMILESCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCc1cc2cc(O)c(O)cc2cc1Br.[Ni]
InChIInChI=1S/C26H36N2.C14H15BrO2.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;1-2-3-4-9-5-10-7-13(16)14(17)8-11(10)6-12(9)15;/h13-19H,6-12H2,1-5H3;5-8,16-17H,2-4H2,1H3;/b27-19+,28-26+;;
InChIKeyJOIQVIUETSAIIW-GDQIXCMOSA-N
XLogP11.95
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.46
LogP ≤ 511.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', '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)heptane-1,2-diimine;nickel
CID 87875080
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
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)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
CID 87739781
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N-(3,4-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
CID 87912035
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;palladium
CID 87875150
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel?
The IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel (CID 87739741) is 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel.
What is the SMILES notation for 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel?
The canonical SMILES for 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel is CCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.CCCCc1cc2cc(O)c(O)cc2cc1Br.[Ni].
What is the InChIKey of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel?
The InChIKey is JOIQVIUETSAIIW-GDQIXCMOSA-N. The full InChI is InChI=1S/C26H36N2.C14H15BrO2.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;1-2-3-4-9-5-10-7-13(16)14(17)8-11(10)6-12(9)15;/h13-19H,6-12H2,1-5H3;5-8,16-17H,2-4H2,1H3;/b27-19+,28-26+;;.
What are the key properties of 1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel?
1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel has a molecular weight of 730.46 g/mol, XLogP of 11.95, 13 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;6-bromo-7-butylnaphthalene-2,3-diol;nickel is sourced from PubChem (CID 87739741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).