5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel

C45H72N2Ni — CID 87910696

About 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel

5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel (PubChem CID 87910696) has the molecular formula C45H72N2Ni and a molecular weight of 699.78 g/mol. Its IUPAC name is 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel.

Molecular Properties

• Compound Name: 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
• PubChem CID: 87910696
• Molecular Formula: C45H72N2Ni
• Molecular Weight: 699.78 g/mol
• Exact Mass: 698.50
• IUPAC Name: 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel
• SMILES: CCCCCCCC=CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni]
• InChI: InChI=1S/C45H72N2.Ni/c1-7-13-19-20-21-22-25-31-45(47-43-35-38(26-23-14-8-2)34-39(36-43)27-24-15-9-3)44(30-18-12-6)46-42-33-32-40(28-16-10-4)41(37-42)29-17-11-5;/h25,31-37H,7-24,26-30H2,1-6H3;/b31-25?,46-44+,47-45+
• InChIKey: JOJOYWARSJPMHS-BDGFPXFRSA-N
• XLogP: 14.79
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	14.79
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel?

The IUPAC name of 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel (CID 87910696) is 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel.

What is the SMILES notation for 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel?

The canonical SMILES for 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel is CCCCCCCC=CC(=N\c1cc(CCCCC)cc(CCCCC)c1)/C(CCCC)=N/c1ccc(CCCC)c(CCCC)c1.[Ni].

What is the InChIKey of 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel?

The InChIKey is JOJOYWARSJPMHS-BDGFPXFRSA-N. The full InChI is InChI=1S/C45H72N2.Ni/c1-7-13-19-20-21-22-25-31-45(47-43-35-38(26-23-14-8-2)34-39(36-43)27-24-15-9-3)44(30-18-12-6)46-42-33-32-40(28-16-10-4)41(37-42)29-17-11-5;/h25,31-37H,7-24,26-30H2,1-6H3;/b31-25?,46-44+,47-45+;.

What are the key properties of 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel?

5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel has a molecular weight of 699.78 g/mol, XLogP of 14.79, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(3,4-dibutylphenyl)-6-N-(3,5-dipentylphenyl)pentadec-7-ene-5,6-diimine;nickel is sourced from PubChem (CID 87910696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).