6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium

C49H46FIrN3O-2 — CID 169301471

About 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium

6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium (PubChem CID 169301471) has the molecular formula C49H46FIrN3O-2 and a molecular weight of 916.22 g/mol. Its IUPAC name is 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium.

Molecular Properties

• Compound Name: 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium
• PubChem CID: 169301471
• Molecular Formula: C49H46FIrN3O-2
• Molecular Weight: 916.22 g/mol
• Exact Mass: 916.40
• IUPAC Name: 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium
• SMILES: [2H]C([2H])([2H])c1cnc2c(c1)C(C)(C)C(C)(C)c1cc(F)c[c-]c1-2.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C31H27N2O.C18H19FN.Ir/c1-19-13-21(16-31(3,4)5)9-11-23(19)27-15-28(33-18-20(27)2)26-8-6-7-25-24-12-10-22(17-32)14-29(24)34-30(25)26;1-11-8-15-16(20-10-11)13-7-6-12(19)9-14(13)17(2,3)18(15,4)5;/h6-7,9-15,18H,16H2,1-5H3;6,8-10H,1-5H3;/q2*-1;/i1D3,2D3,11D,16D2;1D3
• InChIKey: DFMUFLOKWGABHG-XCFYFFCQSA-N
• XLogP: 12.75
• TPSA: 62.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.22
LogP ≤ 5	12.75
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 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium?

The IUPAC name of 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium (CID 169301471) is 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium.

What is the SMILES notation for 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium?

The canonical SMILES for 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium is [2H]C([2H])([2H])c1cnc2c(c1)C(C)(C)C(C)(C)c1cc(F)c[c-]c1-2.[2H]c1cc(C([2H])([2H])C(C)(C)C)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2cc(C#N)ccc23)ncc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium?

The InChIKey is DFMUFLOKWGABHG-XCFYFFCQSA-N. The full InChI is InChI=1S/C31H27N2O.C18H19FN.Ir/c1-19-13-21(16-31(3,4)5)9-11-23(19)27-15-28(33-18-20(27)2)26-8-6-7-25-24-12-10-22(17-32)14-29(24)34-30(25)26;1-11-8-15-16(20-10-11)13-7-6-12(19)9-14(13)17(2,3)18(15,4)5;/h6-7,9-15,18H,16H2,1-5H3;6,8-10H,1-5H3;/q2*-1;/i1D3,2D3,11D,16D2;1D3;.

What are the key properties of 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium?

6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium has a molecular weight of 916.22 g/mol, XLogP of 12.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-deuterio-4-(1,1-dideuterio-2,2-dimethylpropyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;8-fluoro-5,5,6,6-tetramethyl-3-(trideuteriomethyl)-10H-benzo[h]quinolin-10-ide;iridium is sourced from PubChem (CID 169301471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).