[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

C38H58N2Pd — CID 87820397

About [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (PubChem CID 87820397) has the molecular formula C38H58N2Pd and a molecular weight of 649.32 g/mol. Its IUPAC name is [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).

Molecular Properties

• Compound Name: [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
• PubChem CID: 87820397
• Molecular Formula: C38H58N2Pd
• Molecular Weight: 649.32 g/mol
• Exact Mass: 648.36
• IUPAC Name: [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
• SMILES: CCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.[CH2-]C.[CH2-]C.[Pd+2]
• InChI: InChI=1S/C34H48N2.2C2H5.Pd/c1-5-9-13-14-18-28-20-16-22-30(26-28)34-32(24-12-8-4)31(23-11-7-3)33(36(34)35)29-21-15-19-27(25-29)17-10-6-2;2*1-2;/h15-16,19-22,25-26H,5-14,17-18,23-24H2,1-4H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: LEHAHSAPNXZJGF-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 25.31 Ų
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.32
LogP ≤ 5	12.38
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 [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

The IUPAC name of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (CID 87820397) is [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).

What is the SMILES notation for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

The canonical SMILES for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is CCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3cccc(CCCC)c3)[N+]2=[N-])c1.[CH2-]C.[CH2-]C.[Pd+2].

What is the InChIKey of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

The InChIKey is LEHAHSAPNXZJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48N2.2C2H5.Pd/c1-5-9-13-14-18-28-20-16-22-30(26-28)34-32(24-12-8-4)31(23-11-7-3)33(36(34)35)29-21-15-19-27(25-29)17-10-6-2;2*1-2;/h15-16,19-22,25-26H,5-14,17-18,23-24H2,1-4H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

[3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) has a molecular weight of 649.32 g/mol, XLogP of 12.38, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibutyl-2-(3-butylphenyl)-5-(3-hexylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is sourced from PubChem (CID 87820397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).