[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)

C82H146N2Pd — CID 87820261

About [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)

[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) (PubChem CID 87820261) has the molecular formula C82H146N2Pd and a molecular weight of 1266.50 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
• PubChem CID: 87820261
• Molecular Formula: C82H146N2Pd
• Molecular Weight: 1266.50 g/mol
• Exact Mass: 1265.05
• IUPAC Name: [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
• SMILES: CCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C36H52N2.2C23H47.Pd/c1-4-7-10-12-14-16-20-30-22-18-25-32(27-30)35-29-34(24-9-6-3)36(38(35)37)33-26-19-23-31(28-33)21-17-15-13-11-8-5-2;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h18-19,22-23,25-29H,4-17,20-21,24H2,1-3H3;2*1,3-23H2,2H3;/q;2*-1;+2
• InChIKey: XZVZMGSLYFAUDY-UHFFFAOYSA-N
• XLogP: 29.55
• TPSA: 25.31 Ų
• Rotatable Bonds: 59
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1266.50
LogP ≤ 5	29.55
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-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

The IUPAC name of [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) (CID 87820261) is [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane).

What is the SMILES notation for [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

The canonical SMILES for [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) is CCCCCCCCc1cccc(C2=CC(CCCC)=C(c3cccc(CCCCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Pd+2].

What is the InChIKey of [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

The InChIKey is XZVZMGSLYFAUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C23H47.Pd/c1-4-7-10-12-14-16-20-30-22-18-25-32(27-30)35-29-34(24-9-6-3)36(38(35)37)33-26-19-23-31(28-33)21-17-15-13-11-8-5-2;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h18-19,22-23,25-29H,4-17,20-21,24H2,1-3H3;2*1,3-23H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

[3-butyl-2,5-bis(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) has a molecular weight of 1266.50 g/mol, XLogP of 29.55, 59 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-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) is sourced from PubChem (CID 87820261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).