1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid

C120H123F3Ir2N10O7S-4 — CID 159781524

About 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid

1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid (PubChem CID 159781524) has the molecular formula C120H123F3Ir2N10O7S-4 and a molecular weight of 2322.05 g/mol. Its IUPAC name is 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid
• PubChem CID: 159781524
• Molecular Formula: C120H123F3Ir2N10O7S-4
• Molecular Weight: 2322.05 g/mol
• Exact Mass: 2322.05
• IUPAC Name: 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid
• SMILES: CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C(C)(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)ccn3)cccc12.[Ir].[Ir]
• InChI: InChI=1S/3C25H25N2.C21H20N2O.C21H19N2O.CHF3O3S.2CH4O.2Ir/c3*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*1-13(2)11-15-9-10-22-19(12-15)18-6-4-5-16-17-8-7-14(3)23-21(17)24-20(16)18;2-1(3,4)8(5,6)7;2*1-2;;/h3*5-11,13-18H,1-4H3;4-10,12-13H,11H2,1-3H3;4-5,7-10,12-13H,11H2,1-3H3;(H,5,6,7);2*2H,1H3;;/q3*-1;;-1;;;;;/i1D3,3D3,17D,18D;1D3,2D3,17D,18D;1D3,17D,18D;2*3D3,11D2
• InChIKey: SDKKPXQHINAPFW-QPEZZHQKSA-N
• XLogP: 30.72
• TPSA: 226.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2322.05
LogP ≤ 5	30.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid?

The IUPAC name of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid (CID 159781524) is 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid.

What is the SMILES notation for 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid?

The canonical SMILES for 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid is CO.CO.O=S(=O)(O)C(F)(F)F.[2H]C(C)(C)c1cccc(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C(C)(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1cccc(C([2H])(C)C([2H])([2H])[2H])c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)ccn3)cccc12.[Ir].[Ir].

What is the InChIKey of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid?

The InChIKey is SDKKPXQHINAPFW-QPEZZHQKSA-N. The full InChI is InChI=1S/3C25H25N2.C21H20N2O.C21H19N2O.CHF3O3S.2CH4O.2Ir/c3*1-17(2)20-13-10-14-21(18(3)4)24(20)27-23-16-9-8-15-22(23)26-25(27)19-11-6-5-7-12-19;2*1-13(2)11-15-9-10-22-19(12-15)18-6-4-5-16-17-8-7-14(3)23-21(17)24-20(16)18;2-1(3,4)8(5,6)7;2*1-2;;/h3*5-11,13-18H,1-4H3;4-10,12-13H,11H2,1-3H3;4-5,7-10,12-13H,11H2,1-3H3;(H,5,6,7);2*2H,1H3;;/q3*-1;;-1;;;;;/i1D3,3D3,17D,18D;1D3,2D3,17D,18D;1D3,17D,18D;2*3D3,11D2;;;;;.

What are the key properties of 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid?

1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid has a molecular weight of 2322.05 g/mol, XLogP of 30.72, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-bis(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;1-[2-(2-deuteriopropan-2-yl)-6-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]-2-phenylbenzimidazole;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;trifluoromethanesulfonic acid is sourced from PubChem (CID 159781524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).