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

C34H20F3IrN5O2-2 — CID 171745887

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

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 171745887) has the molecular formula C34H20F3IrN5O2-2 and a molecular weight of 785.81 g/mol. Its IUPAC name is iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

• Compound Name: iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• PubChem CID: 171745887
• Molecular Formula: C34H20F3IrN5O2-2
• Molecular Weight: 785.81 g/mol
• Exact Mass: 786.16
• IUPAC Name: iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• SMILES: [2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2oc2c(-c4nnc(C(F)(F)F)o4)c(C#N)ccc23)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir]
• InChI: InChI=1S/C22H10F3N4O2.C12H10N.Ir/c1-11-5-8-16(27-10-11)15-4-2-3-13-14-7-6-12(9-26)17(19(14)30-18(13)15)20-28-29-21(31-20)22(23,24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-3,5-8,10H,1H3;2-5,7-9H,1H3;/q2*-1;/i2*1D3
• InChIKey: QWONRVPWGRBZFE-CKFJQVKPSA-N
• XLogP: 8.55
• TPSA: 101.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.81
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (CID 171745887) is iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

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

The canonical SMILES for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is [2H]C([2H])([2H])c1ccc(-c2[c-]ccc3c2oc2c(-c4nnc(C(F)(F)F)o4)c(C#N)ccc23)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[Ir].

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

The InChIKey is QWONRVPWGRBZFE-CKFJQVKPSA-N. The full InChI is InChI=1S/C22H10F3N4O2.C12H10N.Ir/c1-11-5-8-16(27-10-11)15-4-2-3-13-14-7-6-12(9-26)17(19(14)30-18(13)15)20-28-29-21(31-20)22(23,24)25;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-3,5-8,10H,1H3;2-5,7-9H,1H3;/q2*-1;/i2*1D3;.

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

iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 785.81 g/mol, XLogP of 8.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-phenyl-5-(trideuteriomethyl)pyridine;6-[5-(trideuteriomethyl)-2-pyridinyl]-4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 171745887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).