[2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)

C42H50N2Ni — CID 87818447

About [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)

[2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+) (PubChem CID 87818447) has the molecular formula C42H50N2Ni and a molecular weight of 641.57 g/mol. Its IUPAC name is [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+).

Molecular Properties

• Compound Name: [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)
• PubChem CID: 87818447
• Molecular Formula: C42H50N2Ni
• Molecular Weight: 641.57 g/mol
• Exact Mass: 640.33
• IUPAC Name: [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)
• SMILES: CCCCCCCCc1ccc(C2=CC=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.[Ni+2]
• InChI: InChI=1S/C28H36N2.2C7H7.Ni/c1-3-5-7-8-9-10-12-24-15-19-26(20-16-24)28-22-21-27(30(28)29)25-17-13-23(14-18-25)11-6-4-2;2*1-7-5-3-2-4-6-7;/h13-22H,3-12H2,1-2H3;2*3-6H,1H3;/q;2*-1;+2
• InChIKey: ZHWITOQQUHQSEJ-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 25.31 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.57
LogP ≤ 5	11.95
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 [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)?

The IUPAC name of [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+) (CID 87818447) is [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+).

What is the SMILES notation for [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)?

The canonical SMILES for [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+) is CCCCCCCCc1ccc(C2=CC=C(c3ccc(CCCC)cc3)[N+]2=[N-])cc1.Cc1cc[c-]cc1.Cc1cc[c-]cc1.[Ni+2].

What is the InChIKey of [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)?

The InChIKey is ZHWITOQQUHQSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2.2C7H7.Ni/c1-3-5-7-8-9-10-12-24-15-19-26(20-16-24)28-22-21-27(30(28)29)25-17-13-23(14-18-25)11-6-4-2;2*1-7-5-3-2-4-6-7;/h13-22H,3-12H2,1-2H3;2*3-6H,1H3;/q;2*-1;+2.

What are the key properties of [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+)?

[2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+) has a molecular weight of 641.57 g/mol, XLogP of 11.95, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;methylbenzene;nickel(2+) is sourced from PubChem (CID 87818447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).