bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)

C47H78N4Pd — CID 87820719

About bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)

bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) (PubChem CID 87820719) has the molecular formula C47H78N4Pd and a molecular weight of 805.59 g/mol. Its IUPAC name is bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+).

Molecular Properties

• Compound Name: bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
• PubChem CID: 87820719
• Molecular Formula: C47H78N4Pd
• Molecular Weight: 805.59 g/mol
• Exact Mass: 804.53
• IUPAC Name: bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
• SMILES: CCCCCCC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CCCCCC.CC[N-]CC.CC[N-]CC.[Pd+2]
• InChI: InChI=1S/C39H58N2.2C4H10N.Pd/c1-5-9-13-17-21-33-26-30-35(31-27-33)39-37(23-19-15-11-7-3)36(22-18-14-10-6-2)38(41(39)40)34-28-24-32(25-29-34)20-16-12-8-4;2*1-3-5-4-2;/h24-31H,5-23H2,1-4H3;2*3-4H2,1-2H3;/q;2*-1;+2
• InChIKey: BPVKEIRQTMRCJL-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 53.51 Ų
• Rotatable Bonds: 25
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.59
LogP ≤ 5	15.45
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

The IUPAC name of bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) (CID 87820719) is bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+).

What is the SMILES notation for bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

The canonical SMILES for bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) is CCCCCCC1=C(c2ccc(CCCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CCCCCC.CC[N-]CC.CC[N-]CC.[Pd+2].

What is the InChIKey of bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

The InChIKey is BPVKEIRQTMRCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2.2C4H10N.Pd/c1-5-9-13-17-21-33-26-30-35(31-27-33)39-37(23-19-15-11-7-3)36(22-18-14-10-6-2)38(41(39)40)34-28-24-32(25-29-34)20-16-12-8-4;2*1-3-5-4-2;/h24-31H,5-23H2,1-4H3;2*3-4H2,1-2H3;/q;2*-1;+2.

What are the key properties of bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) has a molecular weight of 805.59 g/mol, XLogP of 15.45, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for bis(diethylazanide);[3,4-dihexyl-2-(4-hexylphenyl)-5-(4-pentylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) is sourced from PubChem (CID 87820719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).