[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

C42H66N2Ni — CID 87819259

About [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (PubChem CID 87819259) has the molecular formula C42H66N2Ni and a molecular weight of 657.70 g/mol. Its IUPAC name is [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
• PubChem CID: 87819259
• Molecular Formula: C42H66N2Ni
• Molecular Weight: 657.70 g/mol
• Exact Mass: 656.46
• IUPAC Name: [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
• SMILES: CCCCCCc1cc(CCCCCC)cc(C2=C(CCCC)C=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1.[CH3-].[CH3-].[Ni+2]
• InChI: InChI=1S/C40H60N2.2CH3.Ni/c1-6-11-16-18-22-34-26-35(23-19-17-12-7-2)30-38(29-34)40-36(24-15-10-5)31-39(42(40)41)37-27-32(20-13-8-3)25-33(28-37)21-14-9-4;;;/h25-31H,6-24H2,1-5H3;2*1H3;/q;2*-1;+2
• InChIKey: WQUUDJXPYGUVOJ-UHFFFAOYSA-N
• XLogP: 13.51
• TPSA: 25.31 Ų
• Rotatable Bonds: 21
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.70
LogP ≤ 5	13.51
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-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

The IUPAC name of [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (CID 87819259) is [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).

What is the SMILES notation for [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

The canonical SMILES for [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is CCCCCCc1cc(CCCCCC)cc(C2=C(CCCC)C=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1.[CH3-].[CH3-].[Ni+2].

What is the InChIKey of [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

The InChIKey is WQUUDJXPYGUVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2.2CH3.Ni/c1-6-11-16-18-22-34-26-35(23-19-17-12-7-2)30-38(29-34)40-36(24-15-10-5)31-39(42(40)41)37-27-32(20-13-8-3)25-33(28-37)21-14-9-4;;;/h25-31H,6-24H2,1-5H3;2*1H3;/q;2*-1;+2.

What are the key properties of [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

[3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) has a molecular weight of 657.70 g/mol, XLogP of 13.51, 21 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-5-(3,5-dibutylphenyl)-2-(3,5-dihexylphenyl)pyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is sourced from PubChem (CID 87819259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).