[4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

C36H54N2Pd — CID 87820029

About [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)

[4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (PubChem CID 87820029) has the molecular formula C36H54N2Pd and a molecular weight of 621.26 g/mol. Its IUPAC name is [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).

Molecular Properties

• Compound Name: [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
• PubChem CID: 87820029
• Molecular Formula: C36H54N2Pd
• Molecular Weight: 621.26 g/mol
• Exact Mass: 620.33
• IUPAC Name: [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)
• SMILES: CCCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Pd+2]
• InChI: InChI=1S/C32H44N2.2C2H5.Pd/c1-5-8-11-13-22-30-29(21-10-7-3)32(28-20-15-18-26(24-28)17-12-9-6-2)34(33)31(30)27-19-14-16-25(4)23-27;2*1-2;/h14-16,18-20,23-24H,5-13,17,21-22H2,1-4H3;2*1H2,2H3;/q;2*-1;+2
• InChIKey: AWNLJMIHKCWCNB-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 25.31 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.26
LogP ≤ 5	11.74
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 [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

The IUPAC name of [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) (CID 87820029) is [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+).

What is the SMILES notation for [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

The canonical SMILES for [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is CCCCCCC1=C(c2cccc(C)c2)[N+](=[N-])C(c2cccc(CCCCC)c2)=C1CCCC.[CH2-]C.[CH2-]C.[Pd+2].

What is the InChIKey of [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

The InChIKey is AWNLJMIHKCWCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2.2C2H5.Pd/c1-5-8-11-13-22-30-29(21-10-7-3)32(28-20-15-18-26(24-28)17-12-9-6-2)34(33)31(30)27-19-14-16-25(4)23-27;2*1-2;/h14-16,18-20,23-24H,5-13,17,21-22H2,1-4H3;2*1H2,2H3;/q;2*-1;+2.

What are the key properties of [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+)?

[4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) has a molecular weight of 621.26 g/mol, XLogP of 11.74, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-3-hexyl-2-(3-methylphenyl)-5-(3-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;ethane;palladium(2+) is sourced from PubChem (CID 87820029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).