[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)

C106H194N2Pd — CID 87820014

About [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)

[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane) (PubChem CID 87820014) has the molecular formula C106H194N2Pd and a molecular weight of 1603.15 g/mol. Its IUPAC name is [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane).

Molecular Properties

• Compound Name: [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
• PubChem CID: 87820014
• Molecular Formula: C106H194N2Pd
• Molecular Weight: 1603.15 g/mol
• Exact Mass: 1601.43
• IUPAC Name: [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)
• SMILES: CCCCCCCCc1cc(CCCCCCCC)cc(C2=C(CC)C=C(c3cc(CCCCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C46H72N2.2C30H61.Pd/c1-6-11-15-19-21-25-29-40-32-41(30-26-22-20-16-12-7-2)36-44(35-40)46-42(10-5)37-45(48(46)47)43-33-38(27-23-17-13-8-3)31-39(34-43)28-24-18-14-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-30H2,2H3;/q;2*-1;+2
• InChIKey: PWKUSYLLDJZENK-UHFFFAOYSA-N
• XLogP: 38.47
• TPSA: 25.31 Ų
• Rotatable Bonds: 81
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1603.15
LogP ≤ 5	38.47
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 [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)?

The IUPAC name of [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane) (CID 87820014) is [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane).

What is the SMILES notation for [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)?

The canonical SMILES for [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane) is CCCCCCCCc1cc(CCCCCCCC)cc(C2=C(CC)C=C(c3cc(CCCCCC)cc(CCCCCC)c3)[N+]2=[N-])c1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[Pd+2].

What is the InChIKey of [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)?

The InChIKey is PWKUSYLLDJZENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2.2C30H61.Pd/c1-6-11-15-19-21-25-29-40-32-41(30-26-22-20-16-12-7-2)36-44(35-40)46-42(10-5)37-45(48(46)47)43-33-38(27-23-17-13-8-3)31-39(34-43)28-24-18-14-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-37H,6-30H2,1-5H3;2*1,3-30H2,2H3;/q;2*-1;+2.

What are the key properties of [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane)?

[5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane) has a molecular weight of 1603.15 g/mol, XLogP of 38.47, 81 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3,5-dihexylphenyl)-2-(3,5-dioctylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(triacontane) is sourced from PubChem (CID 87820014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).