[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel

C53H88N2NiO2 — CID 87817303

About [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel

[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel (PubChem CID 87817303) has the molecular formula C53H88N2NiO2 and a molecular weight of 843.99 g/mol. Its IUPAC name is [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel.

Molecular Properties

• Compound Name: [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
• PubChem CID: 87817303
• Molecular Formula: C53H88N2NiO2
• Molecular Weight: 843.99 g/mol
• Exact Mass: 842.62
• IUPAC Name: [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel
• SMILES: CCCCCCCCCCCCCCCCCC=CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CCCC.CCO.CCO.[Ni]
• InChI: InChI=1S/C49H76N2.2C2H6O.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-47-46(32-12-8-4)48(44-38-34-42(35-39-44)30-11-7-3)51(50)49(47)45-40-36-43(37-41-45)31-28-14-10-6-2;2*1-2-3;/h29,33-41H,5-28,30-32H2,1-4H3;2*3H,2H2,1H3
• InChIKey: MCCOFKBKIZFEGQ-UHFFFAOYSA-N
• XLogP: 16.32
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	16.32
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 [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The IUPAC name of [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel (CID 87817303) is [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel.

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

The canonical SMILES for [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel is CCCCCCCCCCCCCCCCCC=CC1=C(c2ccc(CCCCCC)cc2)[N+](=[N-])C(c2ccc(CCCC)cc2)=C1CCCC.CCO.CCO.[Ni].

What is the InChIKey of [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel?

The InChIKey is MCCOFKBKIZFEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H76N2.2C2H6O.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-33-47-46(32-12-8-4)48(44-38-34-42(35-39-44)30-11-7-3)51(50)49(47)45-40-36-43(37-41-45)31-28-14-10-6-2;2*1-2-3;/h29,33-41H,5-28,30-32H2,1-4H3;2*3H,2H2,1H3;.

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

[3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel has a molecular weight of 843.99 g/mol, XLogP of 16.32, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(4-butylphenyl)-5-(4-hexylphenyl)-4-nonadec-1-enylpyrrol-1-ium-1-ylidene]azanide;ethanol;nickel is sourced from PubChem (CID 87817303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).