2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C51H50IrN2O-2 — CID 162454574

About 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 162454574) has the molecular formula C51H50IrN2O-2 and a molecular weight of 911.26 g/mol. Its IUPAC name is 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

• Compound Name: 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• PubChem CID: 162454574
• Molecular Formula: C51H50IrN2O-2
• Molecular Weight: 911.26 g/mol
• Exact Mass: 911.43
• IUPAC Name: 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])c1cc(-c2[c-]ccc3c2oc2c4cc(C([2H])([2H])C(C)(C)C)ccc4ccc32)ncc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C28H26NO.C23H24N.Ir/c1-17-13-25(29-16-18(17)2)23-8-6-7-21-22-12-11-20-10-9-19(15-28(3,4)5)14-24(20)27(22)30-26(21)23;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h6-7,9-14,16H,15H2,1-5H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D2,2D3,15D2;1D3,15D2
• InChIKey: TXTQJROTAQQZHW-LGJXGHQCSA-N
• XLogP: 13.92
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.26
LogP ≤ 5	13.92
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 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The IUPAC name of 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 162454574) is 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

What is the SMILES notation for 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The canonical SMILES for 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1-c1ccccc1.[2H]C([2H])c1cc(-c2[c-]ccc3c2oc2c4cc(C([2H])([2H])C(C)(C)C)ccc4ccc32)ncc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

The InChIKey is TXTQJROTAQQZHW-LGJXGHQCSA-N. The full InChI is InChI=1S/C28H26NO.C23H24N.Ir/c1-17-13-25(29-16-18(17)2)23-8-6-7-21-22-12-11-20-10-9-19(15-28(3,4)5)14-24(20)27(22)30-26(21)23;1-17-10-12-20(14-21(17)19-8-6-5-7-9-19)22-13-11-18(16-24-22)15-23(2,3)4;/h6-7,9-14,16H,15H2,1-5H3;5-11,13-14,16H,15H2,1-4H3;/q2*-1;/i1D2,2D3,15D2;1D3,15D2;.

What are the key properties of 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?

2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 911.26 g/mol, XLogP of 13.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(1,1-dideuterio-2,2-dimethylpropyl)-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl]-4-(dideuteriomethyl)-5-(trideuteriomethyl)pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 162454574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).