[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel

C29H40N2Ni-2 — CID 173166362

About [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel

[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel (PubChem CID 173166362) has the molecular formula C29H40N2Ni-2 and a molecular weight of 475.35 g/mol. Its IUPAC name is [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel.

Molecular Properties

• Compound Name: [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel
• PubChem CID: 173166362
• Molecular Formula: C29H40N2Ni-2
• Molecular Weight: 475.35 g/mol
• Exact Mass: 474.26
• IUPAC Name: [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel
• SMILES: CCCCCCc1cccc(C2=C(C)C(CCCC)=C(c3cccc(CC)c3)[N+]2=[N-])c1.[H-].[H-].[Ni]
• InChI: InChI=1S/C29H38N2.Ni.2H/c1-5-8-10-11-14-24-16-13-17-25(21-24)28-22(4)27(19-9-6-2)29(31(28)30)26-18-12-15-23(7-3)20-26;;;/h12-13,15-18,20-21H,5-11,14,19H2,1-4H3;;;/q;;2*-1
• InChIKey: QTHFADNQSXQJQW-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 25.31 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.35
LogP ≤ 5	8.97
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

The IUPAC name of [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel (CID 173166362) is [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel.

What is the SMILES notation for [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

The canonical SMILES for [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel is CCCCCCc1cccc(C2=C(C)C(CCCC)=C(c3cccc(CC)c3)[N+]2=[N-])c1.[H-].[H-].[Ni].

What is the InChIKey of [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

The InChIKey is QTHFADNQSXQJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2.Ni.2H/c1-5-8-10-11-14-24-16-13-17-25(21-24)28-22(4)27(19-9-6-2)29(31(28)30)26-18-12-15-23(7-3)20-26;;;/h12-13,15-18,20-21H,5-11,14,19H2,1-4H3;;;/q;;2*-1.

What are the key properties of [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel?

[3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel has a molecular weight of 475.35 g/mol, XLogP of 8.97, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3-ethylphenyl)-5-(3-hexylphenyl)-4-methylpyrrol-1-ium-1-ylidene]azanide;hydride;nickel is sourced from PubChem (CID 173166362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).