carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

C36H54N2Ni — CID 87818758

About carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)

carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (PubChem CID 87818758) has the molecular formula C36H54N2Ni and a molecular weight of 573.54 g/mol. Its IUPAC name is carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).

Molecular Properties

• Compound Name: carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• PubChem CID: 87818758
• Molecular Formula: C36H54N2Ni
• Molecular Weight: 573.54 g/mol
• Exact Mass: 572.36
• IUPAC Name: carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)
• SMILES: CCCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.[CH3-].[CH3-].[Ni+2]
• InChI: InChI=1S/C34H48N2.2CH3.Ni/c1-5-9-13-14-16-28-21-25-30(26-22-28)34-32(18-12-8-4)31(17-11-7-3)33(36(34)35)29-23-19-27(20-24-29)15-10-6-2;;;/h19-26H,5-18H2,1-4H3;2*1H3;/q;2*-1;+2
• InChIKey: IVIGDXVIFKDEBN-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 25.31 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	11.60
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 carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The IUPAC name of carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) (CID 87818758) is carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+).

What is the SMILES notation for carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The canonical SMILES for carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is CCCCCCc1ccc(C2=C(CCCC)C(CCCC)=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.[CH3-].[CH3-].[Ni+2].

What is the InChIKey of carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

The InChIKey is IVIGDXVIFKDEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2.2CH3.Ni/c1-5-9-13-14-16-28-21-25-30(26-22-28)34-32(18-12-8-4)31(17-11-7-3)33(36(34)35)29-23-19-27(20-24-29)15-10-6-2;;;/h19-26H,5-18H2,1-4H3;2*1H3;/q;2*-1;+2.

What are the key properties of carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+)?

carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) has a molecular weight of 573.54 g/mol, XLogP of 11.60, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;[3,4-dibutyl-2-(4-butylphenyl)-5-(4-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+) is sourced from PubChem (CID 87818758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).