iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)

C43H36IrN3 — CID 59547058

About iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)

iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine) (PubChem CID 59547058) has the molecular formula C43H36IrN3 and a molecular weight of 796.05 g/mol. Its IUPAC name is iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine).

Molecular Properties

• Compound Name: iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)
• PubChem CID: 59547058
• Molecular Formula: C43H36IrN3
• Molecular Weight: 796.05 g/mol
• Exact Mass: 796.31
• IUPAC Name: iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)
• SMILES: [2H]C([2H])([2H])Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[Ir+3]
• InChI: InChI=1S/C19H16N.2C12H10N.Ir/c1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-11,13-14H,2H2,1H3;2*2-7,9H,1H3;/q3*-1;+3/i3*1D3
• InChIKey: JKMJURRWGHGXNS-AFSCPLLHSA-N
• XLogP: 10.49
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.05
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)?

The IUPAC name of iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine) (CID 59547058) is iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine).

What is the SMILES notation for iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)?

The canonical SMILES for iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine) is [2H]C([2H])([2H])Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1cccc(-c2[c-]cccc2)n1.[Ir+3].

What is the InChIKey of iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)?

The InChIKey is JKMJURRWGHGXNS-AFSCPLLHSA-N. The full InChI is InChI=1S/C19H16N.2C12H10N.Ir/c1-2-15-13-19(17-11-7-4-8-12-17)20-14-18(15)16-9-5-3-6-10-16;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-11,13-14H,2H2,1H3;2*2-7,9H,1H3;/q3*-1;+3/i3*1D3;.

What are the key properties of iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)?

iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine) has a molecular weight of 796.05 g/mol, XLogP of 10.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium(3+);5-phenyl-2-phenyl-4-(2,2,2-trideuterioethyl)pyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine) is sourced from PubChem (CID 59547058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).