[3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)

C92H166N2Pd — CID 87819248

About [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)

[3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) (PubChem CID 87819248) has the molecular formula C92H166N2Pd and a molecular weight of 1406.77 g/mol. Its IUPAC name is [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane).

Molecular Properties

• Compound Name: [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
• PubChem CID: 87819248
• Molecular Formula: C92H166N2Pd
• Molecular Weight: 1406.77 g/mol
• Exact Mass: 1405.21
• IUPAC Name: [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)
• SMILES: CCCCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Pd+2]
• InChI: InChI=1S/C46H72N2.2C23H47.Pd/c1-9-17-19-20-21-22-30-44-43(29-18-10-2)45(39-31-35(23-11-3)41(27-15-7)36(32-39)24-12-4)48(47)46(44)40-33-37(25-13-5)42(28-16-8)38(34-40)26-14-6;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h31-34H,9-30H2,1-8H3;2*1,3-23H2,2H3;/q;2*-1;+2
• InChIKey: MHUPVLMWVINCCK-UHFFFAOYSA-N
• XLogP: 32.57
• TPSA: 25.31 Ų
• Rotatable Bonds: 64
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1406.77
LogP ≤ 5	32.57
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-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

The IUPAC name of [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) (CID 87819248) is [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane).

What is the SMILES notation for [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

The canonical SMILES for [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) is CCCCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CCC)c(CCC)c(CCC)c2)=C1CCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Pd+2].

What is the InChIKey of [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

The InChIKey is MHUPVLMWVINCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N2.2C23H47.Pd/c1-9-17-19-20-21-22-30-44-43(29-18-10-2)45(39-31-35(23-11-3)41(27-15-7)36(32-39)24-12-4)48(47)46(44)40-33-37(25-13-5)42(28-16-8)38(34-40)26-14-6;2*1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;/h31-34H,9-30H2,1-8H3;2*1,3-23H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane)?

[3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) has a molecular weight of 1406.77 g/mol, XLogP of 32.57, 64 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-4-octyl-2,5-bis(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+);bis(tricosane) is sourced from PubChem (CID 87819248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).