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

C30H44N2Ni — CID 87910762

IUPAC5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
SMILESCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Ni]
InChIInChI=1S/C30H44N2.Ni/c1-7-9-11-12-13-14-16-30(32-28-20-18-24(4)26(6)22-28)29(15-10-8-2)31-27-19-17-23(3)25(5)21-27;/h17-22H,7-16H2,1-6H3;/b31-29+,32-30+;
InChIKeyFXDBVQAWMKNFMA-JPGNHJAOSA-N
MW491.39 g/mol
LogP9.70
Rot. Bonds13

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

5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel (PubChem CID 87910762) has the molecular formula C30H44N2Ni and a molecular weight of 491.39 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel.

Molecular Properties

Compound Name5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
PubChem CID87910762
Molecular FormulaC30H44N2Ni
Molecular Weight491.39 g/mol
Exact Mass490.29
IUPAC Name5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel
SMILESCCCCCCCCC(=N\c1ccc(C)c(C)c1)/C(CCCC)=N/c1ccc(C)c(C)c1.[Ni]
InChIInChI=1S/C30H44N2.Ni/c1-7-9-11-12-13-14-16-30(32-28-20-18-24(4)26(6)22-28)29(15-10-8-2)31-27-19-17-23(3)25(5)21-27;/h17-22H,7-16H2,1-6H3;/b31-29+,32-30+;
InChIKeyFXDBVQAWMKNFMA-JPGNHJAOSA-N
XLogP9.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 59.70
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)pentatriacontane-5,6-diimine;nickel
CID 87875962
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-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
5-N,6-N-bis(3,4-dipentylphenyl)dodecane-5,6-diimine;nickel
CID 87875187
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)tetradecane-5,6-diimine;nickel?
The IUPAC name of 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel (CID 87910762) is 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel.
What is the SMILES notation for 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel?
The canonical SMILES for 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel is CCCCCCCCC(=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)tetradecane-5,6-diimine;nickel?
The InChIKey is FXDBVQAWMKNFMA-JPGNHJAOSA-N. The full InChI is InChI=1S/C30H44N2.Ni/c1-7-9-11-12-13-14-16-30(32-28-20-18-24(4)26(6)22-28)29(15-10-8-2)31-27-19-17-23(3)25(5)21-27;/h17-22H,7-16H2,1-6H3;/b31-29+,32-30+;.
What are the key properties of 5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel?
5-N,6-N-bis(3,4-dimethylphenyl)tetradecane-5,6-diimine;nickel has a molecular weight of 491.39 g/mol, XLogP of 9.70, 13 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)tetradecane-5,6-diimine;nickel is sourced from PubChem (CID 87910762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).