[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)

C67H116N2Ni — CID 87819811

About [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)

[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) (PubChem CID 87819811) has the molecular formula C67H116N2Ni and a molecular weight of 1008.37 g/mol. Its IUPAC name is [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane).

Molecular Properties

• Compound Name: [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
• PubChem CID: 87819811
• Molecular Formula: C67H116N2Ni
• Molecular Weight: 1008.37 g/mol
• Exact Mass: 1006.85
• IUPAC Name: [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)
• SMILES: CCCCCCCCCCCCCCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ni+2]
• InChI: InChI=1S/C49H78N2.2C9H19.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-36-47-46(35-12-8-4)48(44-39-37-42(38-40-44)32-28-14-10-6-2)51(50)49(47)45-34-30-33-43(41-45)31-11-7-3;2*1-3-5-7-9-8-6-4-2;/h30,33-34,37-41H,5-29,31-32,35-36H2,1-4H3;2*1,3-9H2,2H3;/q;2*-1;+2
• InChIKey: GGCAJFFJSBJKKG-UHFFFAOYSA-N
• XLogP: 23.69
• TPSA: 25.31 Ų
• Rotatable Bonds: 43
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1008.37
LogP ≤ 5	23.69
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 [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

The IUPAC name of [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) (CID 87819811) is [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane).

What is the SMILES notation for [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

The canonical SMILES for [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) is CCCCCCCCCCCCCCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CCCC.[CH2-]CCCCCCCC.[CH2-]CCCCCCCC.[Ni+2].

What is the InChIKey of [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

The InChIKey is GGCAJFFJSBJKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N2.2C9H19.Ni/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-36-47-46(35-12-8-4)48(44-39-37-42(38-40-44)32-28-14-10-6-2)51(50)49(47)45-34-30-33-43(41-45)31-11-7-3;2*1-3-5-7-9-8-6-4-2;/h30,33-34,37-41H,5-29,31-32,35-36H2,1-4H3;2*1,3-9H2,2H3;/q;2*-1;+2.

What are the key properties of [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane)?

[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) has a molecular weight of 1008.37 g/mol, XLogP of 23.69, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonane) is sourced from PubChem (CID 87819811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).