4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid

C84H84F3Ir2N7O7S-4 — CID 161143382

About 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid

4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (PubChem CID 161143382) has the molecular formula C84H84F3Ir2N7O7S-4 and a molecular weight of 1797.26 g/mol. Its IUPAC name is 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
• PubChem CID: 161143382
• Molecular Formula: C84H84F3Ir2N7O7S-4
• Molecular Weight: 1797.26 g/mol
• Exact Mass: 1797.66
• IUPAC Name: 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
• SMILES: CO.CO.Cc1cnc(-c2[c-]cccc2)cc1C.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])c(C)cn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])c(C)cn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir]
• InChI: InChI=1S/C21H20N2O.C21H19N2O.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-12(2)18-10-19(22-11-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-6,8-12H,1-4H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i2*1D3,4D3,12D;2*2D3
• InChIKey: ZSMWLBLRMBWGIG-OUDMANPTSA-N
• XLogP: 20.47
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1797.26
LogP ≤ 5	20.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?

The IUPAC name of 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (CID 161143382) is 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.

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

The canonical SMILES for 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is CO.CO.Cc1cnc(-c2[c-]cccc2)cc1C.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])c(C)cn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])(C)C([2H])([2H])[2H])c(C)cn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir].[Ir].

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

The InChIKey is ZSMWLBLRMBWGIG-OUDMANPTSA-N. The full InChI is InChI=1S/C21H20N2O.C21H19N2O.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-12(2)18-10-19(22-11-13(18)3)17-7-5-6-15-16-9-8-14(4)23-21(16)24-20(15)17;3*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,1-4H3;5-6,8-12H,1-4H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i2*1D3,4D3,12D;2*2D3;;;;;;.

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

4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid has a molecular weight of 1797.26 g/mol, XLogP of 20.47, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[5-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is sourced from PubChem (CID 161143382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).