5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel

C48H76N2Ni — CID 87910797

About 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel

5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel (PubChem CID 87910797) has the molecular formula C48H76N2Ni and a molecular weight of 739.84 g/mol. Its IUPAC name is 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel.

Molecular Properties

• Compound Name: 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
• PubChem CID: 87910797
• Molecular Formula: C48H76N2Ni
• Molecular Weight: 739.84 g/mol
• Exact Mass: 738.54
• IUPAC Name: 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel
• SMILES: CCCCCCCCC=CCCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCC.[Ni]
• InChI: InChI=1S/C48H76N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-35-43-37-31-33-41-45(43)49-47(39-11-7-3)48(40-12-8-4)50-46-42-34-32-38-44(46)36-30-28-26-24-22-20-18-16-14-10-6-2;/h23-26,31-34,37-38,41-42H,5-22,27-30,35-36,39-40H2,1-4H3;/b25-23?,26-24?,49-47+,50-48+
• InChIKey: RUMAVIXQCJRJSZ-IRYLGRJFSA-N
• XLogP: 16.17
• TPSA: 24.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.84
LogP ≤ 5	16.17
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel?

The IUPAC name of 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel (CID 87910797) is 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel.

What is the SMILES notation for 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel?

The canonical SMILES for 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel is CCCCCCCCC=CCCCc1ccccc1/N=C(CCCC)/C(CCCC)=N/c1ccccc1CCCC=CCCCCCCCC.[Ni].

What is the InChIKey of 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel?

The InChIKey is RUMAVIXQCJRJSZ-IRYLGRJFSA-N. The full InChI is InChI=1S/C48H76N2.Ni/c1-5-9-13-15-17-19-21-23-25-27-29-35-43-37-31-33-41-45(43)49-47(39-11-7-3)48(40-12-8-4)50-46-42-34-32-38-44(46)36-30-28-26-24-22-20-18-16-14-10-6-2;/h23-26,31-34,37-38,41-42H,5-22,27-30,35-36,39-40H2,1-4H3;/b25-23?,26-24?,49-47+,50-48+;.

What are the key properties of 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel?

5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel has a molecular weight of 739.84 g/mol, XLogP of 16.17, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,6-N-bis(2-tridec-4-enylphenyl)decane-5,6-diimine;nickel is sourced from PubChem (CID 87910797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).