3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel

C36H39N2Ni- — CID 176916207

About 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel

3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel (PubChem CID 176916207) has the molecular formula C36H39N2Ni- and a molecular weight of 558.42 g/mol. Its IUPAC name is 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel.

Molecular Properties

• Compound Name: 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
• PubChem CID: 176916207
• Molecular Formula: C36H39N2Ni-
• Molecular Weight: 558.42 g/mol
• Exact Mass: 557.25
• IUPAC Name: 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel
• SMILES: [CH2-]C(=N/c1ccc(C)cc1C(c1ccccc1)c1ccccc1)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni]
• InChI: InChI=1S/C36H39N2.Ni/c1-24(2)31-19-14-20-32(25(3)4)36(31)38-28(7)27(6)37-34-22-21-26(5)23-33(34)35(29-15-10-8-11-16-29)30-17-12-9-13-18-30;/h8-25,35H,6H2,1-5,7H3;/q-1;/b37-27-,38-28+
• InChIKey: ZXKKUQDMYPYDRO-GDXNRESUSA-N
• XLogP: 10.12
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.42
LogP ≤ 5	10.12
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

The IUPAC name of 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel (CID 176916207) is 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel.

What is the SMILES notation for 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

The canonical SMILES for 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel is [CH2-]C(=N/c1ccc(C)cc1C(c1ccccc1)c1ccccc1)/C(C)=N/c1c(C(C)C)cccc1C(C)C.[Ni].

What is the InChIKey of 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

The InChIKey is ZXKKUQDMYPYDRO-GDXNRESUSA-N. The full InChI is InChI=1S/C36H39N2.Ni/c1-24(2)31-19-14-20-32(25(3)4)36(31)38-28(7)27(6)37-34-22-21-26(5)23-33(34)35(29-15-10-8-11-16-29)30-17-12-9-13-18-30;/h8-25,35H,6H2,1-5,7H3;/q-1;/b37-27-,38-28+;.

What are the key properties of 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel?

3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel has a molecular weight of 558.42 g/mol, XLogP of 10.12, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-(2-benzhydryl-4-methylphenyl)-2-N-[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel is sourced from PubChem (CID 176916207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).