butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)

C65H112N2Pd — CID 87817091

About butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)

butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) (PubChem CID 87817091) has the molecular formula C65H112N2Pd and a molecular weight of 1028.04 g/mol. Its IUPAC name is butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+).

Molecular Properties

• Compound Name: butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
• PubChem CID: 87817091
• Molecular Formula: C65H112N2Pd
• Molecular Weight: 1028.04 g/mol
• Exact Mass: 1026.79
• IUPAC Name: butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)
• SMILES: CCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCC.[CH2-]CCC.[CH2-]CCC.[Pd+2]
• InChI: InChI=1S/C57H94N2.2C4H9.Pd/c1-9-14-19-23-24-25-26-27-28-29-30-31-32-36-41-55-54(39-18-13-5)56(51-42-46(6)48(8)47(7)43-51)59(58)57(55)52-44-49(37-33-20-15-10-2)53(40-35-22-17-12-4)50(45-52)38-34-21-16-11-3;2*1-3-4-2;/h42-45H,9-41H2,1-8H3;2*1,3-4H2,2H3;/q;2*-1;+2
• InChIKey: GOOHJGNOQFVYOH-UHFFFAOYSA-N
• XLogP: 22.45
• TPSA: 25.31 Ų
• Rotatable Bonds: 37
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1028.04
LogP ≤ 5	22.45
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;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

The IUPAC name of butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) (CID 87817091) is butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+).

What is the SMILES notation for butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

The canonical SMILES for butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) is CCCCCCCCCCCCCCCCC1=C(c2cc(CCCCCC)c(CCCCCC)c(CCCCCC)c2)[N+](=[N-])C(c2cc(C)c(C)c(C)c2)=C1CCCC.[CH2-]CCC.[CH2-]CCC.[Pd+2].

What is the InChIKey of butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

The InChIKey is GOOHJGNOQFVYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H94N2.2C4H9.Pd/c1-9-14-19-23-24-25-26-27-28-29-30-31-32-36-41-55-54(39-18-13-5)56(51-42-46(6)48(8)47(7)43-51)59(58)57(55)52-44-49(37-33-20-15-10-2)53(40-35-22-17-12-4)50(45-52)38-34-21-16-11-3;2*1-3-4-2;/h42-45H,9-41H2,1-8H3;2*1,3-4H2,2H3;/q;2*-1;+2.

What are the key properties of butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+)?

butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) has a molecular weight of 1028.04 g/mol, XLogP of 22.45, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;[4-butyl-3-hexadecyl-2-(3,4,5-trihexylphenyl)-5-(3,4,5-trimethylphenyl)pyrrol-1-ium-1-ylidene]azanide;palladium(2+) is sourced from PubChem (CID 87817091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).