[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)

C43H68N2Pd — CID 87817556

About [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)

[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+) (PubChem CID 87817556) has the molecular formula C43H68N2Pd and a molecular weight of 719.45 g/mol. Its IUPAC name is [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+).

Molecular Properties

• Compound Name: [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
• PubChem CID: 87817556
• Molecular Formula: C43H68N2Pd
• Molecular Weight: 719.45 g/mol
• Exact Mass: 718.44
• IUPAC Name: [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)
• SMILES: CCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCC.[CH2-]CCC.[CH2-]CCC.[Pd+2]
• InChI: InChI=1S/C35H50N2.2C4H9.Pd/c1-5-9-13-15-25-33-32(24-14-10-6-2)34(30-22-16-20-28(26-30)18-11-7-3)37(36)35(33)31-23-17-21-29(27-31)19-12-8-4;2*1-3-4-2;/h16-17,20-23,26-27H,5-15,18-19,24-25H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2
• InChIKey: ICGODRSTGIUMRB-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 25.31 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.45
LogP ≤ 5	14.33
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 [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)?

The IUPAC name of [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+) (CID 87817556) is [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+).

What is the SMILES notation for [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)?

The canonical SMILES for [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+) is CCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCCC.[CH2-]CCC.[CH2-]CCC.[Pd+2].

What is the InChIKey of [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)?

The InChIKey is ICGODRSTGIUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N2.2C4H9.Pd/c1-5-9-13-15-25-33-32(24-14-10-6-2)34(30-22-16-20-28(26-30)18-11-7-3)37(36)35(33)31-23-17-21-29(27-31)19-12-8-4;2*1-3-4-2;/h16-17,20-23,26-27H,5-15,18-19,24-25H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2.

What are the key properties of [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+)?

[2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+) has a molecular weight of 719.45 g/mol, XLogP of 14.33, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2,5-bis(3-butylphenyl)-3-hexyl-4-pentylpyrrol-1-ium-1-ylidene]azanide;butane;palladium(2+) is sourced from PubChem (CID 87817556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).