[2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel

C32H48N2NiO2 — CID 87817904

About [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel

[2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel (PubChem CID 87817904) has the molecular formula C32H48N2NiO2 and a molecular weight of 551.44 g/mol. Its IUPAC name is [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel.

Molecular Properties

• Compound Name: [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
• PubChem CID: 87817904
• Molecular Formula: C32H48N2NiO2
• Molecular Weight: 551.44 g/mol
• Exact Mass: 550.31
• IUPAC Name: [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
• SMILES: CCCCCCCCc1ccc(C2=CC=C(c3cccc(CCCC)c3)[N+]2=[N-])cc1.CCO.CCO.[Ni]
• InChI: InChI=1S/C28H36N2.2C2H6O.Ni/c1-3-5-7-8-9-10-13-23-16-18-25(19-17-23)27-20-21-28(30(27)29)26-15-11-14-24(22-26)12-6-4-2;2*1-2-3;/h11,14-22H,3-10,12-13H2,1-2H3;2*3H,2H2,1H3
• InChIKey: AJRCVHPTVJDARE-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.44
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The IUPAC name of [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel (CID 87817904) is [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel.

What is the SMILES notation for [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The canonical SMILES for [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel is CCCCCCCCc1ccc(C2=CC=C(c3cccc(CCCC)c3)[N+]2=[N-])cc1.CCO.CCO.[Ni].

What is the InChIKey of [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The InChIKey is AJRCVHPTVJDARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2.2C2H6O.Ni/c1-3-5-7-8-9-10-13-23-16-18-25(19-17-23)27-20-21-28(30(27)29)26-15-11-14-24(22-26)12-6-4-2;2*1-2-3;/h11,14-22H,3-10,12-13H2,1-2H3;2*3H,2H2,1H3;.

What are the key properties of [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

[2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel has a molecular weight of 551.44 g/mol, XLogP of 8.36, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3-butylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethanol;nickel is sourced from PubChem (CID 87817904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).