5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)

C78H138N2Ni — CID 87959824

About 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)

5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+) (PubChem CID 87959824) has the molecular formula C78H138N2Ni and a molecular weight of 1162.67 g/mol. Its IUPAC name is 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+).

Molecular Properties

• Compound Name: 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)
• PubChem CID: 87959824
• Molecular Formula: C78H138N2Ni
• Molecular Weight: 1162.67 g/mol
• Exact Mass: 1161.02
• IUPAC Name: 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)
• SMILES: CCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CC)c(CC)c(CC)c1)c1cc(CCCCC)c(CCCCC)c(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C46H72N2.2C16H33.Ni/c1-9-17-22-26-38-33-42(34-39(27-23-18-10-2)44(38)30-25-20-12-4)46(41-31-36(14-6)43(16-8)37(15-7)32-41)45(29-21-13-5)40(35-48-47)28-24-19-11-3;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h31-34H,9-30H2,1-8H3;2*1,3-16H2,2H3;/q;2*-1;+2
• InChIKey: UAPAXTVIMHNXIU-UHFFFAOYSA-N
• XLogP: 26.57
• TPSA: 36.40 Ų
• Rotatable Bonds: 51
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.67
LogP ≤ 5	26.57
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 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)?

The IUPAC name of 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+) (CID 87959824) is 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+).

What is the SMILES notation for 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)?

The canonical SMILES for 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+) is CCCCCC(=C=[N+]=[N-])C(CCCC)=C(c1cc(CC)c(CC)c(CC)c1)c1cc(CCCCC)c(CCCCC)c(CCCCC)c1.[CH2-]CCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)?

The InChIKey is UAPAXTVIMHNXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2.2C16H33.Ni/c1-9-17-22-26-38-33-42(34-39(27-23-18-10-2)44(38)30-25-20-12-4)46(41-31-36(14-6)43(16-8)37(15-7)32-41)45(29-21-13-5)40(35-48-47)28-24-19-11-3;2*1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;/h31-34H,9-30H2,1-8H3;2*1,3-16H2,2H3;/q;2*-1;+2.

What are the key properties of 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+)?

5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+) has a molecular weight of 1162.67 g/mol, XLogP of 26.57, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-butyl-3-(diazomethylidene)-1-(3,4,5-triethylphenyl)oct-1-enyl]-1,2,3-tripentylbenzene;bis(hexadecane);nickel(2+) is sourced from PubChem (CID 87959824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).