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

C44H70N2Pd — CID 87819737

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

butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+) (PubChem CID 87819737) has the molecular formula C44H70N2Pd and a molecular weight of 733.48 g/mol. Its IUPAC name is butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+).

Molecular Properties

• Compound Name: butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
• PubChem CID: 87819737
• Molecular Formula: C44H70N2Pd
• Molecular Weight: 733.48 g/mol
• Exact Mass: 732.46
• IUPAC Name: butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)
• SMILES: CCCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]CCC.[CH2-]CCC.[Pd+2]
• InChI: InChI=1S/C36H52N2.2C4H9.Pd/c1-5-9-13-14-15-16-26-34-33(25-12-8-4)35(31-23-17-21-29(27-31)19-10-6-2)38(37)36(34)32-24-18-22-30(28-32)20-11-7-3;2*1-3-4-2;/h17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2
• InChIKey: JPVWXJSBXVLAPN-UHFFFAOYSA-N
• XLogP: 14.72
• TPSA: 25.31 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.48
LogP ≤ 5	14.72
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 butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

The IUPAC name of butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+) (CID 87819737) is butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+).

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

The canonical SMILES for butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+) is CCCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2cccc(CCCC)c2)=C1CCCC.[CH2-]CCC.[CH2-]CCC.[Pd+2].

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

The InChIKey is JPVWXJSBXVLAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C4H9.Pd/c1-5-9-13-14-15-16-26-34-33(25-12-8-4)35(31-23-17-21-29(27-31)19-10-6-2)38(37)36(34)32-24-18-22-30(28-32)20-11-7-3;2*1-3-4-2;/h17-18,21-24,27-28H,5-16,19-20,25-26H2,1-4H3;2*1,3-4H2,2H3;/q;2*-1;+2.

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

butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+) has a molecular weight of 733.48 g/mol, XLogP of 14.72, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;[3-butyl-2,5-bis(3-butylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide;palladium(2+) is sourced from PubChem (CID 87819737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).