2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel

C25H34N2Ni — CID 87874731

IUPAC2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel
SMILESCCC(=N\c1ccc(CC)c(CC)c1)/C(C)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C25H34N2.Ni/c1-7-19-12-14-23(16-21(19)9-3)26-18(6)25(11-5)27-24-15-13-20(8-2)22(10-4)17-24;/h12-17H,7-11H2,1-6H3;/b26-18+,27-25+;
InChIKeyMRYYCWOXSNOWTH-XWKBFGLHSA-N
MW421.25 g/mol
LogP7.21
Rot. Bonds8

About 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel

2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel (PubChem CID 87874731) has the molecular formula C25H34N2Ni and a molecular weight of 421.25 g/mol. Its IUPAC name is 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel.

Molecular Properties

Compound Name2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel
PubChem CID87874731
Molecular FormulaC25H34N2Ni
Molecular Weight421.25 g/mol
Exact Mass420.21
IUPAC Name2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel
SMILESCCC(=N\c1ccc(CC)c(CC)c1)/C(C)=N/c1ccc(CC)c(CC)c1.[Ni]
InChIInChI=1S/C25H34N2.Ni/c1-7-19-12-14-23(16-21(19)9-3)26-18(6)25(11-5)27-24-15-13-20(8-2)22(10-4)17-24;/h12-17H,7-11H2,1-6H3;/b26-18+,27-25+;
InChIKeyMRYYCWOXSNOWTH-XWKBFGLHSA-N
XLogP7.21
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.25
LogP ≤ 57.21
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'}

Analyze 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel?
The IUPAC name of 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel (CID 87874731) is 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel.
What is the SMILES notation for 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel?
The canonical SMILES for 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel is CCC(=N\c1ccc(CC)c(CC)c1)/C(C)=N/c1ccc(CC)c(CC)c1.[Ni].
What is the InChIKey of 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel?
The InChIKey is MRYYCWOXSNOWTH-XWKBFGLHSA-N. The full InChI is InChI=1S/C25H34N2.Ni/c1-7-19-12-14-23(16-21(19)9-3)26-18(6)25(11-5)27-24-15-13-20(8-2)22(10-4)17-24;/h12-17H,7-11H2,1-6H3;/b26-18+,27-25+;.
What are the key properties of 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel?
2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel has a molecular weight of 421.25 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis(3,4-diethylphenyl)pentane-2,3-diimine;nickel is sourced from PubChem (CID 87874731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).