[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)

C78H138N2Ni — CID 87821216

About [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)

[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane) (PubChem CID 87821216) has the molecular formula C78H138N2Ni and a molecular weight of 1162.67 g/mol. Its IUPAC name is [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane).

Molecular Properties

• Compound Name: [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)
• PubChem CID: 87821216
• Molecular Formula: C78H138N2Ni
• Molecular Weight: 1162.67 g/mol
• Exact Mass: 1161.02
• IUPAC Name: [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)
• SMILES: CCCCCCCCc1ccc(C2=C(CCCC)C(CCCCCC)=C(c3ccc(CCCCCC)cc3)[N+]2=[N-])cc1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C40H60N2.2C19H39.Ni/c1-5-9-13-16-17-19-22-34-27-29-35(30-28-34)39-37(23-12-8-4)38(24-20-15-11-7-3)40(42(39)41)36-31-25-33(26-32-36)21-18-14-10-6-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h25-32H,5-24H2,1-4H3;2*1,3-19H2,2H3;/q;2*-1;+2
• InChIKey: NKBCKVQQDBXYOZ-UHFFFAOYSA-N
• XLogP: 27.98
• TPSA: 25.31 Ų
• Rotatable Bonds: 54
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1162.67
LogP ≤ 5	27.98
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-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)?

The IUPAC name of [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane) (CID 87821216) is [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane).

What is the SMILES notation for [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)?

The canonical SMILES for [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane) is CCCCCCCCc1ccc(C2=C(CCCC)C(CCCCCC)=C(c3ccc(CCCCCC)cc3)[N+]2=[N-])cc1.[CH2-]CCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)?

The InChIKey is NKBCKVQQDBXYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2.2C19H39.Ni/c1-5-9-13-16-17-19-22-34-27-29-35(30-28-34)39-37(23-12-8-4)38(24-20-15-11-7-3)40(42(39)41)36-31-25-33(26-32-36)21-18-14-10-6-2;2*1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;/h25-32H,5-24H2,1-4H3;2*1,3-19H2,2H3;/q;2*-1;+2.

What are the key properties of [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane)?

[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane) has a molecular weight of 1162.67 g/mol, XLogP of 27.98, 54 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(nonadecane) is sourced from PubChem (CID 87821216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).