[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

C47H76N2Ni — CID 87821347

About [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)

[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (PubChem CID 87821347) has the molecular formula C47H76N2Ni and a molecular weight of 727.83 g/mol. Its IUPAC name is [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
• PubChem CID: 87821347
• Molecular Formula: C47H76N2Ni
• Molecular Weight: 727.83 g/mol
• Exact Mass: 726.54
• IUPAC Name: [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)
• SMILES: CCCCCCc1cc(CCCCCC)cc(C2=C(CCCCC)C(CCCC)=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1.[CH3-].[CH3-].[Ni+2]
• InChI: InChI=1S/C45H70N2.2CH3.Ni/c1-7-13-19-22-26-38-31-39(27-23-20-14-8-2)35-41(34-38)45-43(29-21-15-9-3)42(28-18-12-6)44(47(45)46)40-32-36(24-16-10-4)30-37(33-40)25-17-11-5;;;/h30-35H,7-29H2,1-6H3;2*1H3;/q;2*-1;+2
• InChIKey: CPUBPRXIVYCNCK-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 25.31 Ų
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.83
LogP ≤ 5	15.46
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-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

The IUPAC name of [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) (CID 87821347) is [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+).

What is the SMILES notation for [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

The canonical SMILES for [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is CCCCCCc1cc(CCCCCC)cc(C2=C(CCCCC)C(CCCC)=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1.[CH3-].[CH3-].[Ni+2].

What is the InChIKey of [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

The InChIKey is CPUBPRXIVYCNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N2.2CH3.Ni/c1-7-13-19-22-26-38-31-39(27-23-20-14-8-2)35-41(34-38)45-43(29-21-15-9-3)42(28-18-12-6)44(47(45)46)40-32-36(24-16-10-4)30-37(33-40)25-17-11-5;;;/h30-35H,7-29H2,1-6H3;2*1H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+)?

[3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) has a molecular weight of 727.83 g/mol, XLogP of 15.46, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-4-pentylpyrrol-1-ium-1-ylidene]azanide;carbanide;nickel(2+) is sourced from PubChem (CID 87821347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).