1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel

C27H38N2Ni — CID 87875080

IUPAC1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
SMILESCCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C27H38N2.Ni/c1-6-11-12-13-27(29-26-17-15-22(8-3)24(10-5)19-26)20-28-25-16-14-21(7-2)23(9-4)18-25;/h14-20H,6-13H2,1-5H3;/b28-20+,29-27+;
InChIKeyCIZZJOXUTVZHOR-KMLUSLSTSA-N
MW449.31 g/mol
LogP7.99
Rot. Bonds11

About 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel

1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel (PubChem CID 87875080) has the molecular formula C27H38N2Ni and a molecular weight of 449.31 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
PubChem CID87875080
Molecular FormulaC27H38N2Ni
Molecular Weight449.31 g/mol
Exact Mass448.24
IUPAC Name1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
SMILESCCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C27H38N2.Ni/c1-6-11-12-13-27(29-26-17-15-22(8-3)24(10-5)19-26)20-28-25-16-14-21(7-2)23(9-4)18-25;/h14-20H,6-13H2,1-5H3;/b28-20+,29-27+;
InChIKeyCIZZJOXUTVZHOR-KMLUSLSTSA-N
XLogP7.99
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.31
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
CID 87875388
1-N-(3,4-dipentylphenyl)-2-N-(3,4-dipropylphenyl)hexane-1,2-diimine
CID 87875183
1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel
CID 87739741
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-dimethylphenyl)-2-N-(3,4-dipropylphenyl)octane-1,2-diimine;nickel
CID 87911667
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
1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;2-methyl-4-pentylnaphthalene-1,8-diol;nickel
CID 87740051
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
1-N-(3,4-diethylphenyl)-2-N-(2-tetradec-3-ynylphenyl)hexane-1,2-diimine
CID 91101364
3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
CID 21033316

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel (CID 87875080) is 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel is CCCCCC(/C=N/c1ccc(CC)c(CC)c1)=N\c1ccc(CC)c(CC)c1.[Ni].
What is the InChIKey of 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel?
The InChIKey is CIZZJOXUTVZHOR-KMLUSLSTSA-N. The full InChI is InChI=1S/C27H38N2.Ni/c1-6-11-12-13-27(29-26-17-15-22(8-3)24(10-5)19-26)20-28-25-16-14-21(7-2)23(9-4)18-25;/h14-20H,6-13H2,1-5H3;/b28-20+,29-27+;.
What are the key properties of 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel?
1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel has a molecular weight of 449.31 g/mol, XLogP of 7.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel is sourced from PubChem (CID 87875080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).