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

C35H54N2Ni — CID 87875388

IUPAC1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
SMILESCCCCCC(/C=N/c1ccc(CCCC)c(CCCC)c1)=N\c1ccc(CCCC)c(CCCC)c1.[Ni]
InChIInChI=1S/C35H54N2.Ni/c1-6-11-16-21-35(37-34-25-23-30(18-13-8-3)32(27-34)20-15-10-5)28-36-33-24-22-29(17-12-7-2)31(26-33)19-14-9-4;/h22-28H,6-21H2,1-5H3;/b36-28+,37-35+;
InChIKeyQDXGOFPDEZMYPH-RUHZMYOESA-N
MW561.52 g/mol
LogP11.11
Rot. Bonds19

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

1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel (PubChem CID 87875388) has the molecular formula C35H54N2Ni and a molecular weight of 561.52 g/mol. Its IUPAC name is 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
PubChem CID87875388
Molecular FormulaC35H54N2Ni
Molecular Weight561.52 g/mol
Exact Mass560.36
IUPAC Name1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel
SMILESCCCCCC(/C=N/c1ccc(CCCC)c(CCCC)c1)=N\c1ccc(CCCC)c(CCCC)c1.[Ni]
InChIInChI=1S/C35H54N2.Ni/c1-6-11-16-21-35(37-34-25-23-30(18-13-8-3)32(27-34)20-15-10-5)28-36-33-24-22-29(17-12-7-2)31(26-33)19-14-9-4;/h22-28H,6-21H2,1-5H3;/b36-28+,37-35+;
InChIKeyQDXGOFPDEZMYPH-RUHZMYOESA-N
XLogP11.11
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 511.11
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-(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,2-N-bis(3,4-diethylphenyl)heptane-1,2-diimine;nickel
CID 87875080
1-N-(3,4-dipentylphenyl)-2-N-(3-hexadecylphenyl)octane-1,2-diimine
CID 87912504
1-N,2-N-bis(3,4-dibutylphenyl)propane-1,2-diimine;nickel
CID 87912035
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine
CID 87911804
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
5-N,6-N-bis(3,4-dibutylphenyl)undecane-5,6-diimine
CID 21033263
1-N,2-N-bis(3,4-diethylphenyl)octane-1,2-diimine;4-butyl-5-methylnaphthalene-1,2-diol;nickel
CID 87739781
1-N,2-N-bis(3,4-diethylphenyl)hexane-1,2-diimine;6-bromo-7-butylnaphthalene-2,3-diol;nickel
CID 87739741
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel (CID 87875388) is 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel is CCCCCC(/C=N/c1ccc(CCCC)c(CCCC)c1)=N\c1ccc(CCCC)c(CCCC)c1.[Ni].
What is the InChIKey of 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel?
The InChIKey is QDXGOFPDEZMYPH-RUHZMYOESA-N. The full InChI is InChI=1S/C35H54N2.Ni/c1-6-11-16-21-35(37-34-25-23-30(18-13-8-3)32(27-34)20-15-10-5)28-36-33-24-22-29(17-12-7-2)31(26-33)19-14-9-4;/h22-28H,6-21H2,1-5H3;/b36-28+,37-35+;.
What are the key properties of 1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel?
1-N,2-N-bis(3,4-dibutylphenyl)heptane-1,2-diimine;nickel has a molecular weight of 561.52 g/mol, XLogP of 11.11, 19 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-dibutylphenyl)heptane-1,2-diimine;nickel is sourced from PubChem (CID 87875388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).