1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel

C24H32N2Ni — CID 87876664

IUPAC1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel
SMILESCCC(/C=N/c1cc(CC)cc(CC)c1)=N\c1cc(CC)cc(CC)c1.[Ni]
InChIInChI=1S/C24H32N2.Ni/c1-6-18-11-19(7-2)14-23(13-18)25-17-22(10-5)26-24-15-20(8-3)12-21(9-4)16-24;/h11-17H,6-10H2,1-5H3;/b25-17+,26-22+;
InChIKeyIKHIVKUYOBCRDR-LVSYWMFDSA-N
MW407.23 g/mol
LogP6.82
Rot. Bonds8

About 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel

1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel (PubChem CID 87876664) has the molecular formula C24H32N2Ni and a molecular weight of 407.23 g/mol. Its IUPAC name is 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel.

Molecular Properties

Compound Name1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel
PubChem CID87876664
Molecular FormulaC24H32N2Ni
Molecular Weight407.23 g/mol
Exact Mass406.19
IUPAC Name1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel
SMILESCCC(/C=N/c1cc(CC)cc(CC)c1)=N\c1cc(CC)cc(CC)c1.[Ni]
InChIInChI=1S/C24H32N2.Ni/c1-6-18-11-19(7-2)14-23(13-18)25-17-22(10-5)26-24-15-20(8-3)12-21(9-4)16-24;/h11-17H,6-10H2,1-5H3;/b25-17+,26-22+;
InChIKeyIKHIVKUYOBCRDR-LVSYWMFDSA-N
XLogP6.82
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.23
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel?
The IUPAC name of 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel (CID 87876664) is 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel.
What is the SMILES notation for 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel?
The canonical SMILES for 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel is CCC(/C=N/c1cc(CC)cc(CC)c1)=N\c1cc(CC)cc(CC)c1.[Ni].
What is the InChIKey of 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel?
The InChIKey is IKHIVKUYOBCRDR-LVSYWMFDSA-N. The full InChI is InChI=1S/C24H32N2.Ni/c1-6-18-11-19(7-2)14-23(13-18)25-17-22(10-5)26-24-15-20(8-3)12-21(9-4)16-24;/h11-17H,6-10H2,1-5H3;/b25-17+,26-22+;.
What are the key properties of 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel?
1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel has a molecular weight of 407.23 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(3,5-diethylphenyl)butane-1,2-diimine;nickel is sourced from PubChem (CID 87876664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).