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

C106H101Ir3N9O3-6 — CID 158239039

About tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (PubChem CID 158239039) has the molecular formula C106H101Ir3N9O3-6 and a molecular weight of 2152.85 g/mol. Its IUPAC name is tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• PubChem CID: 158239039
• Molecular Formula: C106H101Ir3N9O3-6
• Molecular Weight: 2152.85 g/mol
• Exact Mass: 2153.86
• IUPAC Name: tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
• SMILES: [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2[c-]ccc3c2oc2nc(C)ccc23)nc1.[2H]C([2H])([2H])C([2H])(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])C([2H])(C)c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])C([2H])(C)c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2nc(C)ccc23)ncc1C([2H])(C)C([2H])([2H])[2H].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H19N2O.2C20H17N2O.3C15H16N.3Ir/c1-12(2)18-11-22-19(10-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17;1-12(2)14-8-10-18(21-11-14)17-6-4-5-15-16-9-7-13(3)22-20(16)23-19(15)17;1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17;3*1-11(2)14-10-16-15(9-12(14)3)13-7-5-4-6-8-13;;;/h5-6,8-12H,1-4H3;2*4-5,7-12H,1-3H3;3*4-7,9-11H,1-3H3;;;/q6*-1;;;/i1D3,3D3,12D;2*1D3,12D;3*1D3,11D
• InChIKey: FOIIVUIZNXLZML-OJJGHGJBSA-N
• XLogP: 28.07
• TPSA: 155.43 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.85
LogP ≤ 5	28.07
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 tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide?

The IUPAC name of tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide (CID 158239039) is tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide.

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

The canonical SMILES for tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is [2H]C([2H])([2H])C([2H])(C)c1ccc(-c2[c-]ccc3c2oc2nc(C)ccc23)nc1.[2H]C([2H])([2H])C([2H])(C)c1ccnc(-c2[c-]ccc3c2oc2nc(C)ccc23)c1.[2H]C([2H])([2H])C([2H])(C)c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])C([2H])(C)c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])C([2H])(C)c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2nc(C)ccc23)ncc1C([2H])(C)C([2H])([2H])[2H].[Ir].[Ir].[Ir].

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

The InChIKey is FOIIVUIZNXLZML-OJJGHGJBSA-N. The full InChI is InChI=1S/C21H19N2O.2C20H17N2O.3C15H16N.3Ir/c1-12(2)18-11-22-19(10-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17;1-12(2)14-8-10-18(21-11-14)17-6-4-5-15-16-9-7-13(3)22-20(16)23-19(15)17;1-12(2)14-9-10-21-18(11-14)17-6-4-5-15-16-8-7-13(3)22-20(16)23-19(15)17;3*1-11(2)14-10-16-15(9-12(14)3)13-7-5-4-6-8-13;;;/h5-6,8-12H,1-4H3;2*4-5,7-12H,1-3H3;3*4-7,9-11H,1-3H3;;;/q6*-1;;;/i1D3,3D3,12D;2*1D3,12D;3*1D3,11D;;;.

What are the key properties of tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;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-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide has a molecular weight of 2152.85 g/mol, XLogP of 28.07, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide is sourced from PubChem (CID 158239039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).