[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)

C44H70N2Ni — CID 87821645

About [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)

[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) (PubChem CID 87821645) has the molecular formula C44H70N2Ni and a molecular weight of 685.75 g/mol. Its IUPAC name is [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane).

Molecular Properties

• Compound Name: [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
• PubChem CID: 87821645
• Molecular Formula: C44H70N2Ni
• Molecular Weight: 685.75 g/mol
• Exact Mass: 684.49
• IUPAC Name: [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)
• SMILES: CCCCCCc1cc(CCCCCC)cc(C2=C(CCCC)C=C(c3cc(C)cc(C)c3)[N+]2=[N-])c1.[CH2-]CCCC.[CH2-]CCCC.[Ni+2]
• InChI: InChI=1S/C34H48N2.2C5H11.Ni/c1-6-9-12-14-16-28-22-29(17-15-13-10-7-2)24-32(23-28)34-30(18-11-8-3)25-33(36(34)35)31-20-26(4)19-27(5)21-31;2*1-3-5-4-2;/h19-25H,6-18H2,1-5H3;2*1,3-5H2,2H3;/q;2*-1;+2
• InChIKey: WISCVAFFWOJIBN-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 25.31 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.75
LogP ≤ 5	14.56
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 [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

The IUPAC name of [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) (CID 87821645) is [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane).

What is the SMILES notation for [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

The canonical SMILES for [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) is CCCCCCc1cc(CCCCCC)cc(C2=C(CCCC)C=C(c3cc(C)cc(C)c3)[N+]2=[N-])c1.[CH2-]CCCC.[CH2-]CCCC.[Ni+2].

What is the InChIKey of [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

The InChIKey is WISCVAFFWOJIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2.2C5H11.Ni/c1-6-9-12-14-16-28-22-29(17-15-13-10-7-2)24-32(23-28)34-30(18-11-8-3)25-33(36(34)35)31-20-26(4)19-27(5)21-31;2*1-3-5-4-2;/h19-25H,6-18H2,1-5H3;2*1,3-5H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane)?

[3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) has a molecular weight of 685.75 g/mol, XLogP of 14.56, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3,5-dihexylphenyl)-5-(3,5-dimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(pentane) is sourced from PubChem (CID 87821645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).