2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)

C21H20N6PdS2 — CID 58084451

About 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)

2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+) (PubChem CID 58084451) has the molecular formula C21H20N6PdS2 and a molecular weight of 526.99 g/mol. Its IUPAC name is 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+).

Molecular Properties

• Compound Name: 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)
• PubChem CID: 58084451
• Molecular Formula: C21H20N6PdS2
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.02
• IUPAC Name: 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)
• SMILES: CSc1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(SC)n4)n3)n2)n1.[Pd+2]
• InChI: InChI=1S/C21H20N6S2.Pd/c1-21(2,15-7-5-9-17(22-15)26-13-11-19(24-26)28-3)16-8-6-10-18(23-16)27-14-12-20(25-27)29-4;/h5-12H,1-4H3;/q-2;+2
• InChIKey: ZHHCYVLOHHCGBS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 61.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)?

The IUPAC name of 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+) (CID 58084451) is 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+).

What is the SMILES notation for 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)?

The canonical SMILES for 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+) is CSc1c[c-]n(-c2cccc(C(C)(C)c3cccc(-n4[c-]cc(SC)n4)n3)n2)n1.[Pd+2].

What is the InChIKey of 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)?

The InChIKey is ZHHCYVLOHHCGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6S2.Pd/c1-21(2,15-7-5-9-17(22-15)26-13-11-19(24-26)28-3)16-8-6-10-18(23-16)27-14-12-20(25-27)29-4;/h5-12H,1-4H3;/q-2;+2.

What are the key properties of 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+)?

2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+) has a molecular weight of 526.99 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-6-[2-[6-(3-methylsulfanyl-5H-pyrazol-5-id-1-yl)-2-pyridinyl]propan-2-yl]pyridine;palladium(2+) is sourced from PubChem (CID 58084451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).