[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)

C84H150N2Pd — CID 87822467

About [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)

[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane) (PubChem CID 87822467) has the molecular formula C84H150N2Pd and a molecular weight of 1294.56 g/mol. Its IUPAC name is [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane).

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
• PubChem CID: 87822467
• Molecular Formula: C84H150N2Pd
• Molecular Weight: 1294.56 g/mol
• Exact Mass: 1293.08
• IUPAC Name: [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)
• SMILES: CCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C36H52N2.2C24H49.Pd/c1-6-11-16-28-21-29(17-12-7-2)24-33(23-28)35-27-32(20-15-10-5)36(38(35)37)34-25-30(18-13-8-3)22-31(26-34)19-14-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;/h21-27H,6-20H2,1-5H3;2*1,3-24H2,2H3;/q;2*-1;+2
• InChIKey: NBMLLOSILQWRGD-UHFFFAOYSA-N
• XLogP: 29.89
• TPSA: 25.31 Ų
• Rotatable Bonds: 59
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.56
LogP ≤ 5	29.89
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 [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)?

The IUPAC name of [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane) (CID 87822467) is [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane).

What is the SMILES notation for [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)?

The canonical SMILES for [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane) is CCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCCC.[Pd+2].

What is the InChIKey of [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)?

The InChIKey is NBMLLOSILQWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N2.2C24H49.Pd/c1-6-11-16-28-21-29(17-12-7-2)24-33(23-28)35-27-32(20-15-10-5)36(38(35)37)34-25-30(18-13-8-3)22-31(26-34)19-14-9-4;2*1-3-5-7-9-11-13-15-17-19-21-23-24-22-20-18-16-14-12-10-8-6-4-2;/h21-27H,6-20H2,1-5H3;2*1,3-24H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane)?

[3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane) has a molecular weight of 1294.56 g/mol, XLogP of 29.89, 59 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(3,5-dibutylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tetracosane) is sourced from PubChem (CID 87822467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).