[3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)

C76H132N2Ni — CID 87821736

About [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)

[3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) (PubChem CID 87821736) has the molecular formula C76H132N2Ni and a molecular weight of 1132.60 g/mol. Its IUPAC name is [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
• PubChem CID: 87821736
• Molecular Formula: C76H132N2Ni
• Molecular Weight: 1132.60 g/mol
• Exact Mass: 1130.97
• IUPAC Name: [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)
• SMILES: CCCCCCCCCCCCCCCCCCC=CC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(C)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C42H62N2.2C17H35.Ni/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-40-39(31-8-6-2)41(37-29-25-27-35(3)33-37)44(43)42(40)38-30-26-28-36(4)34-38;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h24-30,32-34H,5-23,31H2,1-4H3;2*1,3-17H2,2H3;/q;2*-1;+2
• InChIKey: WMMMDNRDOZDSSV-UHFFFAOYSA-N
• XLogP: 27.25
• TPSA: 25.31 Ų
• Rotatable Bonds: 51
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1132.60
LogP ≤ 5	27.25
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

The IUPAC name of [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) (CID 87821736) is [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+).

What is the SMILES notation for [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

The canonical SMILES for [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) is CCCCCCCCCCCCCCCCCCC=CC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(C)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

The InChIKey is WMMMDNRDOZDSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H62N2.2C17H35.Ni/c1-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-32-40-39(31-8-6-2)41(37-29-25-27-35(3)33-37)44(43)42(40)38-30-26-28-36(4)34-38;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;/h24-30,32-34H,5-23,31H2,1-4H3;2*1,3-17H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+)?

[3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) has a molecular weight of 1132.60 g/mol, XLogP of 27.25, 51 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-icos-1-enyl-2,5-bis(3-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;bis(heptadecane);nickel(2+) is sourced from PubChem (CID 87821736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).