[3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

C72H130N2NiSi2 — CID 87818074

About [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)

[3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (PubChem CID 87818074) has the molecular formula C72H130N2NiSi2 and a molecular weight of 1138.71 g/mol. Its IUPAC name is [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• PubChem CID: 87818074
• Molecular Formula: C72H130N2NiSi2
• Molecular Weight: 1138.71 g/mol
• Exact Mass: 1136.91
• IUPAC Name: [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)
• SMILES: CCCCCCCCCCCCCCCCCc1cc(C[Si](CC)(CC)CC)cc(C2=CC(CCCC)=C(c3cc(CCCCCCCCCCCCCCCCC)cc(C[Si](CC)(CC)CC)c3)[N+]2=[N-])c1.[CH2-]C.[CH2-]C.[Ni+2]
• InChI: InChI=1S/C68H120N2Si2.2C2H5.Ni/c1-10-19-22-24-26-28-30-32-34-36-38-40-42-44-46-48-60-51-62(58-71(13-4,14-5)15-6)55-65(53-60)67-57-64(50-21-12-3)68(70(67)69)66-54-61(52-63(56-66)59-72(16-7,17-8)18-9)49-47-45-43-41-39-37-35-33-31-29-27-25-23-20-11-2;2*1-2;/h51-57H,10-50,58-59H2,1-9H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: XUUPOPWIJNDYIG-UHFFFAOYSA-N
• XLogP: 25.36
• TPSA: 25.31 Ų
• Rotatable Bonds: 47
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.71
LogP ≤ 5	25.36
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The IUPAC name of [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) (CID 87818074) is [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+).

What is the SMILES notation for [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The canonical SMILES for [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is CCCCCCCCCCCCCCCCCc1cc(C[Si](CC)(CC)CC)cc(C2=CC(CCCC)=C(c3cc(CCCCCCCCCCCCCCCCC)cc(C[Si](CC)(CC)CC)c3)[N+]2=[N-])c1.[CH2-]C.[CH2-]C.[Ni+2].

What is the InChIKey of [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

The InChIKey is XUUPOPWIJNDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H120N2Si2.2C2H5.Ni/c1-10-19-22-24-26-28-30-32-34-36-38-40-42-44-46-48-60-51-62(58-71(13-4,14-5)15-6)55-65(53-60)67-57-64(50-21-12-3)68(70(67)69)66-54-61(52-63(56-66)59-72(16-7,17-8)18-9)49-47-45-43-41-39-37-35-33-31-29-27-25-23-20-11-2;2*1-2;/h51-57H,10-50,58-59H2,1-9H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+)?

[3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) has a molecular weight of 1138.71 g/mol, XLogP of 25.36, 47 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis[3-heptadecyl-5-(triethylsilylmethyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;ethane;nickel(2+) is sourced from PubChem (CID 87818074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).