bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium

C33H50N2O2Pd — CID 87821457

About bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium

bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium (PubChem CID 87821457) has the molecular formula C33H50N2O2Pd and a molecular weight of 613.19 g/mol. Its IUPAC name is bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium.

Molecular Properties

• Compound Name: bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
• PubChem CID: 87821457
• Molecular Formula: C33H50N2O2Pd
• Molecular Weight: 613.19 g/mol
• Exact Mass: 612.29
• IUPAC Name: bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium
• SMILES: CCCCCCCCc1ccc(C2=CC=C(c3cccc(C)c3)[N+]2=[N-])cc1.CCCCO.CCCCO.[Pd]
• InChI: InChI=1S/C25H30N2.2C4H10O.Pd/c1-3-4-5-6-7-8-11-21-13-15-22(16-14-21)24-17-18-25(27(24)26)23-12-9-10-20(2)19-23;2*1-2-3-4-5;/h9-10,12-19H,3-8,11H2,1-2H3;2*5H,2-4H2,1H3
• InChIKey: CWYXEFOABAQGFX-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 65.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.19
LogP ≤ 5	8.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?

The IUPAC name of bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium (CID 87821457) is bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium.

What is the SMILES notation for bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?

The canonical SMILES for bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium is CCCCCCCCc1ccc(C2=CC=C(c3cccc(C)c3)[N+]2=[N-])cc1.CCCCO.CCCCO.[Pd].

What is the InChIKey of bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?

The InChIKey is CWYXEFOABAQGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2.2C4H10O.Pd/c1-3-4-5-6-7-8-11-21-13-15-22(16-14-21)24-17-18-25(27(24)26)23-12-9-10-20(2)19-23;2*1-2-3-4-5;/h9-10,12-19H,3-8,11H2,1-2H3;2*5H,2-4H2,1H3;.

What are the key properties of bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium?

bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium has a molecular weight of 613.19 g/mol, XLogP of 8.88, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(butan-1-ol);[2-(3-methylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium is sourced from PubChem (CID 87821457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).