2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)

C113H115Ir3N9O3-6 — CID 157303332

About 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)

2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) (PubChem CID 157303332) has the molecular formula C113H115Ir3N9O3-6 and a molecular weight of 2252.04 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine).

Molecular Properties

• Compound Name: 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)
• PubChem CID: 157303332
• Molecular Formula: C113H115Ir3N9O3-6
• Molecular Weight: 2252.04 g/mol
• Exact Mass: 2252.98
• IUPAC Name: 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1cc(-c2[c-]ccc3c2oc2nc(C(C)(C)C)cc(C)c23)ncc1C.[2H]C([2H])([2H])c1cc(-c2[c-]cc(C([2H])(C)C)c3c2oc2nc(C)ccc23)ncc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2nc(C(C)(C)C)cc(C)c23)ncc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir]
• InChI: InChI=1S/2C25H27N2O.C24H25N2O.3C13H12N.3Ir/c1-14(2)19-12-20(26-13-16(19)4)17-9-8-10-18-22-15(3)11-21(25(5,6)7)27-24(22)28-23(17)18;1-14(2)19-13-26-20(11-15(19)3)17-9-8-10-18-22-16(4)12-21(25(5,6)7)27-24(22)28-23(17)18;1-13(2)17-9-10-18(21-11-15(5)20(12-25-21)14(3)4)23-22(17)19-8-7-16(6)26-24(19)27-23;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;;/h2*8,10-14H,1-7H3;7-9,11-14H,1-6H3;3*3-6,8-9H,1-2H3;;;/q6*-1;;;/i1D3,14D;1D3,3D3,14D;3D3,5D3,13D,14D;3*2D3
• InChIKey: YOCBWTHHBPHNPC-FYPPBDCOSA-N
• XLogP: 29.96
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2252.04
LogP ≤ 5	29.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)?

The IUPAC name of 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) (CID 157303332) is 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine).

What is the SMILES notation for 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)?

The canonical SMILES for 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) is [2H]C([2H])([2H])C([2H])(C)c1cc(-c2[c-]ccc3c2oc2nc(C(C)(C)C)cc(C)c23)ncc1C.[2H]C([2H])([2H])c1cc(-c2[c-]cc(C([2H])(C)C)c3c2oc2nc(C)ccc23)ncc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2nc(C(C)(C)C)cc(C)c23)ncc1C([2H])(C)C([2H])([2H])[2H].[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].[Ir].

What is the InChIKey of 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)?

The InChIKey is YOCBWTHHBPHNPC-FYPPBDCOSA-N. The full InChI is InChI=1S/2C25H27N2O.C24H25N2O.3C13H12N.3Ir/c1-14(2)19-12-20(26-13-16(19)4)17-9-8-10-18-22-15(3)11-21(25(5,6)7)27-24(22)28-23(17)18;1-14(2)19-13-26-20(11-15(19)3)17-9-8-10-18-22-16(4)12-21(25(5,6)7)27-24(22)28-23(17)18;1-13(2)17-9-10-18(21-11-15(5)20(12-25-21)14(3)4)23-22(17)19-8-7-16(6)26-24(19)27-23;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;;/h2*8,10-14H,1-7H3;7-9,11-14H,1-6H3;3*3-6,8-9H,1-2H3;;;/q6*-1;;;/i1D3,14D;1D3,3D3,14D;3D3,5D3,13D,14D;3*2D3;;;.

What are the key properties of 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)?

2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) has a molecular weight of 2252.04 g/mol, XLogP of 29.96, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-tert-butyl-4-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) is sourced from PubChem (CID 157303332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).