bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine

C37H16F12N12Pd2 — CID 58756102

About bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine

bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine (PubChem CID 58756102) has the molecular formula C37H16F12N12Pd2 and a molecular weight of 1069.43 g/mol. Its IUPAC name is bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine.

Molecular Properties

• Compound Name: bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine
• PubChem CID: 58756102
• Molecular Formula: C37H16F12N12Pd2
• Molecular Weight: 1069.43 g/mol
• Exact Mass: 1067.95
• IUPAC Name: bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine
• SMILES: FC(F)(F)c1c[c-]n(-c2cccc(C(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.[Pd+2].[Pd+2]
• InChI: InChI=1S/C37H16F12N12.2Pd/c38-34(39,40)25-13-17-58(54-25)29-9-1-5-21(50-29)33(22-6-2-10-30(51-22)59-18-14-26(55-59)35(41,42)43,23-7-3-11-31(52-23)60-19-15-27(56-60)36(44,45)46)24-8-4-12-32(53-24)61-20-16-28(57-61)37(47,48)49;;/h1-16H;;/q-4;2*+2
• InChIKey: CUEADJFKVSDOCB-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 122.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.43
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine (CID 58756102) is bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine.

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

The canonical SMILES for bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine is FC(F)(F)c1c[c-]n(-c2cccc(C(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)(c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)c3cccc(-n4[c-]cc(C(F)(F)F)n4)n3)n2)n1.[Pd+2].[Pd+2].

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

The InChIKey is CUEADJFKVSDOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H16F12N12.2Pd/c38-34(39,40)25-13-17-58(54-25)29-9-1-5-21(50-29)33(22-6-2-10-30(51-22)59-18-14-26(55-59)35(41,42)43,23-7-3-11-31(52-23)60-19-15-27(56-60)36(44,45)46)24-8-4-12-32(53-24)61-20-16-28(57-61)37(47,48)49;;/h1-16H;;/q-4;2*+2.

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

bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine has a molecular weight of 1069.43 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(palladium(2+));2-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-6-[tris[6-[3-(trifluoromethyl)-5H-pyrazol-5-id-1-yl]-2-pyridinyl]methyl]pyridine is sourced from PubChem (CID 58756102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).