5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel

C51H86N2Ni — CID 87875962

IUPAC5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Ni]
InChIInChI=1S/C51H86N2.Ni/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-51(53-49-41-39-45(4)47(6)43-49)50(36-10-8-2)52-48-40-38-44(3)46(5)42-48;/h38-43H,7-37H2,1-6H3;/b52-50+,53-51+;
InChIKeyWGUNIIAVFOYEGC-ORYMUSFCSA-N
MW785.96 g/mol
LogP17.90
Rot. Bonds34

About 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel

5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel (PubChem CID 87875962) has the molecular formula C51H86N2Ni and a molecular weight of 785.96 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel
PubChem CID87875962
Molecular FormulaC51H86N2Ni
Molecular Weight785.96 g/mol
Exact Mass784.61
IUPAC Name5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Ni]
InChIInChI=1S/C51H86N2.Ni/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-51(53-49-41-39-45(4)47(6)43-49)50(36-10-8-2)52-48-40-38-44(3)46(5)42-48;/h38-43H,7-37H2,1-6H3;/b52-50+,53-51+;
InChIKeyWGUNIIAVFOYEGC-ORYMUSFCSA-N
XLogP17.90
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.96
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
CID 87910762
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336
3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel
CID 87910922
5-N-(3,4-dimethylphenyl)-6-N-(3,5-dimethylphenyl)decane-5,6-diimine;nickel
CID 87874872
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel
CID 87874756
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine
CID 21033211
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel (CID 87875962) is 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel?
The InChIKey is WGUNIIAVFOYEGC-ORYMUSFCSA-N. The full InChI is InChI=1S/C51H86N2.Ni/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-51(53-49-41-39-45(4)47(6)43-49)50(36-10-8-2)52-48-40-38-44(3)46(5)42-48;/h38-43H,7-37H2,1-6H3;/b52-50+,53-51+;.
What are the key properties of 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel?
5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel has a molecular weight of 785.96 g/mol, XLogP of 17.90, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,6-N-bis(3,4-dimethylphenyl)pentatriacontane-5,6-diimine;nickel is sourced from PubChem (CID 87875962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).