4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide

C41H33F3IrN3O — CID 169300666

About 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide

4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide (PubChem CID 169300666) has the molecular formula C41H33F3IrN3O and a molecular weight of 844.01 g/mol. Its IUPAC name is 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide.

Molecular Properties

• Compound Name: 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide
• PubChem CID: 169300666
• Molecular Formula: C41H33F3IrN3O
• Molecular Weight: 844.01 g/mol
• Exact Mass: 844.29
• IUPAC Name: 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C([2H])([2H])C(C)(C)C(F)(F)F)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1n[c-]c(-c2ccccn2)cn1.[Ir+3]
• InChI: InChI=1S/C31H25F3O.C10H8N3.Ir/c1-19-12-14-22(24-9-7-10-26-25-8-5-6-11-28(25)35-29(24)26)17-27(19)23-15-13-21(16-20(23)2)18-30(3,4)31(32,33)34;1-8-12-6-9(7-13-8)10-4-2-3-5-11-10;/h5-8,10-13,15-17H,18H2,1-4H3;2-6H,1H3;/q-2;-1;+3/i1D3,2D3,18D2;1D3
• InChIKey: JQKIXEFFYLAZTQ-JRKJYGFZSA-N
• XLogP: 10.91
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.01
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide?

The IUPAC name of 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide (CID 169300666) is 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide.

What is the SMILES notation for 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide?

The canonical SMILES for 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide is [2H]C([2H])([2H])c1c[c-]c(-c2[c-]ccc3c2oc2ccccc23)cc1-c1ccc(C([2H])([2H])C(C)(C)C(F)(F)F)cc1C([2H])([2H])[2H].[2H]C([2H])([2H])c1n[c-]c(-c2ccccn2)cn1.[Ir+3].

What is the InChIKey of 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide?

The InChIKey is JQKIXEFFYLAZTQ-JRKJYGFZSA-N. The full InChI is InChI=1S/C31H25F3O.C10H8N3.Ir/c1-19-12-14-22(24-9-7-10-26-25-8-5-6-11-28(25)35-29(24)26)17-27(19)23-15-13-21(16-20(23)2)18-30(3,4)31(32,33)34;1-8-12-6-9(7-13-8)10-4-2-3-5-11-10;/h5-8,10-13,15-17H,18H2,1-4H3;2-6H,1H3;/q-2;-1;+3/i1D3,2D3,18D2;1D3;.

What are the key properties of 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide?

4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide has a molecular weight of 844.01 g/mol, XLogP of 10.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(1,1-dideuterio-3,3,3-trifluoro-2,2-dimethylpropyl)-2-(trideuteriomethyl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]-3H-dibenzofuran-3-ide;iridium(3+);5-pyridin-2-yl-2-(trideuteriomethyl)-4H-pyrimidin-4-ide is sourced from PubChem (CID 169300666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).