3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel

C24H32N2Ni — CID 87910922

IUPAC3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel
SMILESCCCCC(=N\c1ccc(C)c(C)c1)/C(CC)=N/c1ccc(C)c(C)c1.[Ni]
InChIInChI=1S/C24H32N2.Ni/c1-7-9-10-24(26-22-14-12-18(4)20(6)16-22)23(8-2)25-21-13-11-17(3)19(5)15-21;/h11-16H,7-10H2,1-6H3;/b25-23+,26-24+;
InChIKeyDFTCJABQYHNLRQ-MVAKMUFYSA-N
MW407.23 g/mol
LogP7.36
Rot. Bonds7

About 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel

3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel (PubChem CID 87910922) has the molecular formula C24H32N2Ni and a molecular weight of 407.23 g/mol. Its IUPAC name is 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel.

Molecular Properties

Compound Name3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel
PubChem CID87910922
Molecular FormulaC24H32N2Ni
Molecular Weight407.23 g/mol
Exact Mass406.19
IUPAC Name3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel
SMILESCCCCC(=N\c1ccc(C)c(C)c1)/C(CC)=N/c1ccc(C)c(C)c1.[Ni]
InChIInChI=1S/C24H32N2.Ni/c1-7-9-10-24(26-22-14-12-18(4)20(6)16-22)23(8-2)25-21-13-11-17(3)19(5)15-21;/h11-16H,7-10H2,1-6H3;/b25-23+,26-24+;
InChIKeyDFTCJABQYHNLRQ-MVAKMUFYSA-N
XLogP7.36
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.23
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', '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)pentatriacontane-5,6-diimine;nickel
CID 87875962
5-N-(3,4-dimethylphenyl)-6-N-(3,5-dimethylphenyl)decane-5,6-diimine;nickel
CID 87874872
5-N,6-N-bis(3,4-dimethylphenyl)hentriacontane-5,6-diimine;palladium
CID 87911336
3-N-(3,4-dimethylphenyl)-2-N-(3,5-dimethylphenyl)heptane-2,3-diimine;nickel
CID 87874756
5-N,6-N-bis(3,4-dibutylphenyl)decane-5,6-diimine;nickel
CID 87875213
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine
CID 87912051
(E)-5-N,6-N-bis(3,4-dimethylphenyl)docos-7-ene-5,6-diimine;palladium
CID 87912050
5-N,6-N-bis(3,4-dipropylphenyl)decane-5,6-diimine;nickel
CID 87874695
6-N-(3,4-dimethylphenyl)-5-N-phenyltriacont-7-yne-5,6-diimine;palladium
CID 87876779
5-N,6-N-bis(3,4-dibutylphenyl)hexadecane-5,6-diimine;nickel
CID 87910704
3-N,4-N-bis(3,4-diethylphenyl)dodecane-3,4-diimine
CID 21033316

Frequently Asked Questions

What is the IUPAC name of 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel?
The IUPAC name of 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel (CID 87910922) is 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel.
What is the SMILES notation for 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel?
The canonical SMILES for 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel is CCCCC(=N\c1ccc(C)c(C)c1)/C(CC)=N/c1ccc(C)c(C)c1.[Ni].
What is the InChIKey of 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel?
The InChIKey is DFTCJABQYHNLRQ-MVAKMUFYSA-N. The full InChI is InChI=1S/C24H32N2.Ni/c1-7-9-10-24(26-22-14-12-18(4)20(6)16-22)23(8-2)25-21-13-11-17(3)19(5)15-21;/h11-16H,7-10H2,1-6H3;/b25-23+,26-24+;.
What are the key properties of 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel?
3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel has a molecular weight of 407.23 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,4-N-bis(3,4-dimethylphenyl)octane-3,4-diimine;nickel is sourced from PubChem (CID 87910922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).