2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel

C26H36N2Ni — CID 87861081

About 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel

2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel (PubChem CID 87861081) has the molecular formula C26H36N2Ni and a molecular weight of 435.28 g/mol. Its IUPAC name is 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel.

Molecular Properties

• Compound Name: 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
• PubChem CID: 87861081
• Molecular Formula: C26H36N2Ni
• Molecular Weight: 435.28 g/mol
• Exact Mass: 434.22
• IUPAC Name: 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
• SMILES: CCc1cccc(CC)c1/N=C(C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni]
• InChI: InChI=1S/C26H36N2.Ni/c1-9-21-13-11-14-22(10-2)25(21)27-19(7)20(8)28-26-23(17(3)4)15-12-16-24(26)18(5)6;/h11-18H,9-10H2,1-8H3;/b27-19+,28-20+
• InChIKey: GHWPGSMIDSGVHW-PSRYFOOGSA-N
• XLogP: 7.94
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.28
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

The IUPAC name of 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel (CID 87861081) is 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel.

What is the SMILES notation for 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

The canonical SMILES for 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel is CCc1cccc(CC)c1/N=C(C)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni].

What is the InChIKey of 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

The InChIKey is GHWPGSMIDSGVHW-PSRYFOOGSA-N. The full InChI is InChI=1S/C26H36N2.Ni/c1-9-21-13-11-14-22(10-2)25(21)27-19(7)20(8)28-26-23(17(3)4)15-12-16-24(26)18(5)6;/h11-18H,9-10H2,1-8H3;/b27-19+,28-20+;.

What are the key properties of 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel has a molecular weight of 435.28 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,6-diethylphenyl)-3-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel is sourced from PubChem (CID 87861081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).