9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel

C58H100N2Ni — CID 87911686

IUPAC9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCCCCCC)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C58H100N2.Ni/c1-7-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-58(60-56-48-46-52(10-4)54(12-6)50-56)57(43-41-39-18-16-14-8-2)59-55-47-45-51(9-3)53(11-5)49-55;/h45-50H,7-44H2,1-6H3;/b59-57+,60-58+;
InChIKeyUYDUQNQOANAESU-YQVCDLSSSA-N
MW884.14 g/mol
LogP20.08
Rot. Bonds41

About 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel

9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel (PubChem CID 87911686) has the molecular formula C58H100N2Ni and a molecular weight of 884.14 g/mol. Its IUPAC name is 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel.

Molecular Properties

Compound Name9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
PubChem CID87911686
Molecular FormulaC58H100N2Ni
Molecular Weight884.14 g/mol
Exact Mass882.72
IUPAC Name9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCCCCCC)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C58H100N2.Ni/c1-7-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-58(60-56-48-46-52(10-4)54(12-6)50-56)57(43-41-39-18-16-14-8-2)59-55-47-45-51(9-3)53(11-5)49-55;/h45-50H,7-44H2,1-6H3;/b59-57+,60-58+;
InChIKeyUYDUQNQOANAESU-YQVCDLSSSA-N
XLogP20.08
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.14
LogP ≤ 520.08
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

6-N,7-N-bis(3,4-diethylphenyl)triacontane-6,7-diimine;nickel
CID 87875400
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
CID 87911004
3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
CID 21033316
3-N,4-N-bis(3,4-diethylphenyl)decane-3,4-diimine
CID 21033322
5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;palladium
CID 87875150
6-N-(3,4-diethylphenyl)-5-N-(3,5-dimethylphenyl)tetradecane-5,6-diimine
CID 87911617
2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
CID 21033373
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
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
7-N,8-N-bis(3,4-dipropylphenyl)triacontane-7,8-diimine
CID 87911926
6-N,7-N-bis(3,4-dibutylphenyl)dodecane-6,7-diimine;nickel
CID 87911803

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel?
The IUPAC name of 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel (CID 87911686) is 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel.
What is the SMILES notation for 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel?
The canonical SMILES for 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCCCCCC)=N/c1ccc(CC)c(CC)c1.[Ni].
What is the InChIKey of 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel?
The InChIKey is UYDUQNQOANAESU-YQVCDLSSSA-N. The full InChI is InChI=1S/C58H100N2.Ni/c1-7-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-58(60-56-48-46-52(10-4)54(12-6)50-56)57(43-41-39-18-16-14-8-2)59-55-47-45-51(9-3)53(11-5)49-55;/h45-50H,7-44H2,1-6H3;/b59-57+,60-58+;.
What are the key properties of 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel?
9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel has a molecular weight of 884.14 g/mol, XLogP of 20.08, 41 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel is sourced from PubChem (CID 87911686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).