[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)

C164H310N2Ni — CID 87820246

About [3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)

[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane) (PubChem CID 87820246) has the molecular formula C164H310N2Ni and a molecular weight of 2368.99 g/mol. Its IUPAC name is [3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
• PubChem CID: 87820246
• Molecular Formula: C164H310N2Ni
• Molecular Weight: 2368.99 g/mol
• Exact Mass: 2366.37
• IUPAC Name: [3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)
• SMILES: CCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCC)cc(C2=CC(CCCC)=C(c3cc(CCCCCCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C108H196N2.2C28H57.Ni/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-84-88-100-93-101(89-85-81-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)96-105(95-100)107-99-104(92-15-10-5)108(110(107)109)106-97-102(90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)94-103(98-106)91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h93-99H,6-92H2,1-5H3;2*1,3-28H2,2H3;/q;2*-1;+2
• InChIKey: ZMZHJYOROINSQC-UHFFFAOYSA-N
• XLogP: 61.10
• TPSA: 25.31 Ų
• Rotatable Bonds: 139
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2368.99
LogP ≤ 5	61.10
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-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane)?

The IUPAC name of [3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane) (CID 87820246) is [3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane).

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

The canonical SMILES for [3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane) is CCCCCCCCCCCCCCCCCCCCCCc1cc(CCCCCCCCCCCCCCCCCCCCCC)cc(C2=CC(CCCC)=C(c3cc(CCCCCCCCCCCCCCCCCCCCCC)cc(CCCCCCCCCCCCCCCCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCC.[Ni+2].

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

The InChIKey is ZMZHJYOROINSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H196N2.2C28H57.Ni/c1-6-11-16-20-24-28-32-36-40-44-48-52-56-60-64-68-72-76-80-84-88-100-93-101(89-85-81-77-73-69-65-61-57-53-49-45-41-37-33-29-25-21-17-12-7-2)96-105(95-100)107-99-104(92-15-10-5)108(110(107)109)106-97-102(90-86-82-78-74-70-66-62-58-54-50-46-42-38-34-30-26-22-18-13-8-3)94-103(98-106)91-87-83-79-75-71-67-63-59-55-51-47-43-39-35-31-27-23-19-14-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h93-99H,6-92H2,1-5H3;2*1,3-28H2,2H3;/q;2*-1;+2.

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

[3-butyl-2,5-bis[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane) has a molecular weight of 2368.99 g/mol, XLogP of 61.10, 139 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[3,5-di(docosyl)phenyl]pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octacosane) is sourced from PubChem (CID 87820246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).