5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel

C47H78N2Ni — CID 87911004

IUPAC5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C47H78N2.Ni/c1-7-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-47(49-45-37-35-41(10-4)43(12-6)39-45)46(32-14-8-2)48-44-36-34-40(9-3)42(11-5)38-44;/h34-39H,7-33H2,1-6H3;/b48-46+,49-47+;
InChIKeyFDWRCQFDZWMPBW-KGFLNXJKSA-N
MW729.85 g/mol
LogP15.79
Rot. Bonds30

About 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel

5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel (PubChem CID 87911004) has the molecular formula C47H78N2Ni and a molecular weight of 729.85 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
PubChem CID87911004
Molecular FormulaC47H78N2Ni
Molecular Weight729.85 g/mol
Exact Mass728.55
IUPAC Name5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel
SMILESCCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C47H78N2.Ni/c1-7-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-47(49-45-37-35-41(10-4)43(12-6)39-45)46(32-14-8-2)48-44-36-34-40(9-3)42(11-5)38-44;/h34-39H,7-33H2,1-6H3;/b48-46+,49-47+;
InChIKeyFDWRCQFDZWMPBW-KGFLNXJKSA-N
XLogP15.79
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.85
LogP ≤ 515.79
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
9-N,10-N-bis(3,4-diethylphenyl)octatriacontane-9,10-diimine;nickel
CID 87911686
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
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
2-N,3-N-bis(3,4-diethylphenyl)octane-2,3-diimine
CID 21033373
5-N,6-N-bis(3,4-dibutylphenyl)dodecane-5,6-diimine
CID 21033195
6-N,7-N-bis(3,4-dipropylphenyl)pentadecane-6,7-diimine;nickel
CID 87874947
5-N,6-N-bis(3,4-dipropylphenyl)tetradecane-5,6-diimine
CID 21033446

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel (CID 87911004) is 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel is CCCCCCCCCCCCCCCCCCCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.[Ni].
What is the InChIKey of 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel?
The InChIKey is FDWRCQFDZWMPBW-KGFLNXJKSA-N. The full InChI is InChI=1S/C47H78N2.Ni/c1-7-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-47(49-45-37-35-41(10-4)43(12-6)39-45)46(32-14-8-2)48-44-36-34-40(9-3)42(11-5)38-44;/h34-39H,7-33H2,1-6H3;/b48-46+,49-47+;.
What are the key properties of 5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel?
5-N,6-N-bis(3,4-diethylphenyl)heptacosane-5,6-diimine;nickel has a molecular weight of 729.85 g/mol, XLogP of 15.79, 30 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-diethylphenyl)heptacosane-5,6-diimine;nickel is sourced from PubChem (CID 87911004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).