butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)

C56H94N2Ni — CID 87958993

About butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)

butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+) (PubChem CID 87958993) has the molecular formula C56H94N2Ni and a molecular weight of 854.07 g/mol. Its IUPAC name is butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+).

Molecular Properties

• Compound Name: butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
• PubChem CID: 87958993
• Molecular Formula: C56H94N2Ni
• Molecular Weight: 854.07 g/mol
• Exact Mass: 852.68
• IUPAC Name: butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)
• SMILES: CCCCCCCCCCCCCCCC(C(=C=[N+]=[N-])CCCCC)=C(c1ccc(CCCC)cc1)c1ccc(CCCCCCCC)cc1.[CH2-]CCC.[CH2-]CCC.[Ni+2]
• InChI: InChI=1S/C48H76N2.2C4H9.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-25-28-32-47(46(41-50-49)31-26-11-7-3)48(44-37-33-42(34-38-44)29-12-8-4)45-39-35-43(36-40-45)30-27-24-16-14-10-6-2;2*1-3-4-2;/h33-40H,5-32H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2
• InChIKey: AKQFNLGHHNPZJQ-UHFFFAOYSA-N
• XLogP: 18.86
• TPSA: 36.40 Ų
• Rotatable Bonds: 33
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.07
LogP ≤ 5	18.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)?

The IUPAC name of butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+) (CID 87958993) is butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+).

What is the SMILES notation for butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)?

The canonical SMILES for butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+) is CCCCCCCCCCCCCCCC(C(=C=[N+]=[N-])CCCCC)=C(c1ccc(CCCC)cc1)c1ccc(CCCCCCCC)cc1.[CH2-]CCC.[CH2-]CCC.[Ni+2].

What is the InChIKey of butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)?

The InChIKey is AKQFNLGHHNPZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76N2.2C4H9.Ni/c1-5-9-13-15-17-18-19-20-21-22-23-25-28-32-47(46(41-50-49)31-26-11-7-3)48(44-37-33-42(34-38-44)29-12-8-4)45-39-35-43(36-40-45)30-27-24-16-14-10-6-2;2*1-3-4-2;/h33-40H,5-32H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2.

What are the key properties of butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+)?

butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+) has a molecular weight of 854.07 g/mol, XLogP of 18.86, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;1-butyl-4-[2-(1-diazohept-1-en-2-yl)-1-(4-octylphenyl)heptadec-1-enyl]benzene;nickel(2+) is sourced from PubChem (CID 87958993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).