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

C72H126N2Ni — CID 87822682

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

[3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) (PubChem CID 87822682) has the molecular formula C72H126N2Ni and a molecular weight of 1078.51 g/mol. Its IUPAC name is [3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
• PubChem CID: 87822682
• Molecular Formula: C72H126N2Ni
• Molecular Weight: 1078.51 g/mol
• Exact Mass: 1076.93
• IUPAC Name: [3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)
• SMILES: CCCCCCC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C28H36N2.2C22H45.Ni/c1-5-7-9-10-12-26-25(11-8-6-2)27(23-17-13-21(3)14-18-23)30(29)28(26)24-19-15-22(4)16-20-24;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;/h13-20H,5-12H2,1-4H3;2*1,3-22H2,2H3;/q;2*-1;+2
• InChIKey: BXPCCSJHVYIILO-UHFFFAOYSA-N
• XLogP: 25.92
• TPSA: 25.31 Ų
• Rotatable Bonds: 48
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.51
LogP ≤ 5	25.92
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-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+)?

The IUPAC name of [3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) (CID 87822682) is [3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+).

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

The canonical SMILES for [3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) is CCCCCCC1=C(c2ccc(C)cc2)[N+](=[N-])C(c2ccc(C)cc2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCC.[Ni+2].

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

The InChIKey is BXPCCSJHVYIILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2.2C22H45.Ni/c1-5-7-9-10-12-26-25(11-8-6-2)27(23-17-13-21(3)14-18-23)30(29)28(26)24-19-15-22(4)16-20-24;2*1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;/h13-20H,5-12H2,1-4H3;2*1,3-22H2,2H3;/q;2*-1;+2.

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

[3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) has a molecular weight of 1078.51 g/mol, XLogP of 25.92, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-hexyl-2,5-bis(4-methylphenyl)pyrrol-1-ium-1-ylidene]azanide;docosane;nickel(2+) is sourced from PubChem (CID 87822682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).