6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C56H47F3IrN4O2-2 — CID 169301588

About 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 169301588) has the molecular formula C56H47F3IrN4O2-2 and a molecular weight of 1060.25 g/mol. Its IUPAC name is 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• PubChem CID: 169301588
• Molecular Formula: C56H47F3IrN4O2-2
• Molecular Weight: 1060.25 g/mol
• Exact Mass: 1060.35
• IUPAC Name: 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
• SMILES: CC(C)c1cc(-c2cnc(C(C)(C)C)o2)cc(C(C)C)c1-c1ccnc(-c2[c-]ccc3c2oc2c(-c4ccc(C(F)(F)F)cc4)c(C#N)ccc23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C44H37F3N3O2.C12H10N.Ir/c1-24(2)34-19-29(37-23-50-42(51-37)43(5,6)7)20-35(25(3)4)39(34)27-17-18-49-36(21-27)33-10-8-9-31-32-16-13-28(22-48)38(41(32)52-40(31)33)26-11-14-30(15-12-26)44(45,46)47;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-9,11-21,23-25H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3
• InChIKey: AEJZLAGUEYJBMD-ICMJTWPQSA-N
• XLogP: 15.73
• TPSA: 88.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1060.25
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The IUPAC name of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 169301588) is 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is CC(C)c1cc(-c2cnc(C(C)(C)C)o2)cc(C(C)C)c1-c1ccnc(-c2[c-]ccc3c2oc2c(-c4ccc(C(F)(F)F)cc4)c(C#N)ccc23)c1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

What is the InChIKey of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

The InChIKey is AEJZLAGUEYJBMD-ICMJTWPQSA-N. The full InChI is InChI=1S/C44H37F3N3O2.C12H10N.Ir/c1-24(2)34-19-29(37-23-50-42(51-37)43(5,6)7)20-35(25(3)4)39(34)27-17-18-49-36(21-27)33-10-8-9-31-32-16-13-28(22-48)38(41(32)52-40(31)33)26-11-14-30(15-12-26)44(45,46)47;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h8-9,11-21,23-25H,1-7H3;2-5,7-9H,1H3;/q2*-1;/i;1D3;.

What are the key properties of 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?

6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 1060.25 g/mol, XLogP of 15.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169301588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).