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

C109H107Ir3N9O3-6 — CID 157260649

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

4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) (PubChem CID 157260649) has the molecular formula C109H107Ir3N9O3-6 and a molecular weight of 2196.94 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine).

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)
• PubChem CID: 157260649
• Molecular Formula: C109H107Ir3N9O3-6
• Molecular Weight: 2196.94 g/mol
• Exact Mass: 2197.92
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])c(C)cn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1cc(C)nc2oc3c(-c4cc(C([2H])(C)C([2H])([2H])[2H])ccn4)[c-]cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1cc(C)nc2oc3c(-c4ccccn4)[c-]cc(C([2H])(C)C)c3c12.[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/C25H27N2O.C24H25N2O.C21H19N2O.3C13H12N.3Ir/c1-13(2)19-11-21(26-12-16(19)6)18-9-8-15(5)22-23-20(14(3)4)10-17(7)27-25(23)28-24(18)22;1-13(2)17-9-10-25-20(12-17)19-8-7-18(14(3)4)22-21-15(5)11-16(6)26-24(21)27-23(19)22;1-12(2)15-8-9-16(17-7-5-6-10-22-17)20-19(15)18-13(3)11-14(4)23-21(18)24-20;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;;/h8,10-14H,1-7H3;7,9-14H,1-6H3;5-8,10-12H,1-4H3;3*3-6,8-9H,1-2H3;;;/q6*-1;;;/i2*1D3,5D3,13D,14D;3D3,12D;3*2D3
• InChIKey: IAWCJPNWLMLSQP-SVDWRDPLSA-N
• XLogP: 28.79
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2196.94
LogP ≤ 5	28.79
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 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) (CID 157260649) is 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-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 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C([2H])([2H])[2H])c(C)cn2)c2oc3nc(C)cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1cc(C)nc2oc3c(-c4cc(C([2H])(C)C([2H])([2H])[2H])ccn4)[c-]cc(C([2H])(C)C)c3c12.[2H]C([2H])([2H])c1cc(C)nc2oc3c(-c4ccccn4)[c-]cc(C([2H])(C)C)c3c12.[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 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine)?

The InChIKey is IAWCJPNWLMLSQP-SVDWRDPLSA-N. The full InChI is InChI=1S/C25H27N2O.C24H25N2O.C21H19N2O.3C13H12N.3Ir/c1-13(2)19-11-21(26-12-16(19)6)18-9-8-15(5)22-23-20(14(3)4)10-17(7)27-25(23)28-24(18)22;1-13(2)17-9-10-25-20(12-17)19-8-7-18(14(3)4)22-21-15(5)11-16(6)26-24(21)27-23(19)22;1-12(2)15-8-9-16(17-7-5-6-10-22-17)20-19(15)18-13(3)11-14(4)23-21(18)24-20;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;;;/h8,10-14H,1-7H3;7,9-14H,1-6H3;5-8,10-12H,1-4H3;3*3-6,8-9H,1-2H3;;;/q6*-1;;;/i2*1D3,5D3,13D,14D;3D3,12D;3*2D3;;;.

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

4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) has a molecular weight of 2196.94 g/mol, XLogP of 28.79, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-methyl-8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-pyridin-2-yl-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(2-deuteriopropan-2-yl)-2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-4-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(iridium);tris(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine) is sourced from PubChem (CID 157260649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).