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

C82H80F3Ir2N7O7S-4 — CID 158030804

About 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (PubChem CID 158030804) has the molecular formula C82H80F3Ir2N7O7S-4 and a molecular weight of 1766.18 g/mol. Its IUPAC name is 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
• PubChem CID: 158030804
• Molecular Formula: C82H80F3Ir2N7O7S-4
• Molecular Weight: 1766.18 g/mol
• Exact Mass: 1766.61
• IUPAC Name: 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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])C([2H])(C)c1cnc(-c2cccc3c2oc2ncccc23)cc1C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2ncccc23)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.[Ir].[Ir]
• InChI: InChI=1S/C20H18N2O.C20H17N2O.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-12(2)17-11-22-18(10-13(17)3)16-7-4-6-14-15-8-5-9-21-20(15)23-19(14)16;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;;/h4-12H,1-3H3;4-6,8-12H,1-3H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i1D3,12D;1D3,3D3,12D;2*2D3
• InChIKey: KJQVZGHFJOJJJW-REDNTURHSA-N
• XLogP: 19.85
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1766.18
LogP ≤ 5	19.85
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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (CID 158030804) is 4,5-dimethyl-2-phenylpyridine;bis(iridium);methanol;bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);8-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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])C([2H])(C)c1cnc(-c2cccc3c2oc2ncccc23)cc1C.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2ncccc23)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.[Ir].[Ir].

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

The InChIKey is KJQVZGHFJOJJJW-REDNTURHSA-N. The full InChI is InChI=1S/C20H18N2O.C20H17N2O.3C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-12(2)17-11-22-18(10-13(17)3)16-7-4-6-14-15-8-5-9-21-20(15)23-19(14)16;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;;/h4-12H,1-3H3;4-6,8-12H,1-3H3;3*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i1D3,12D;1D3,3D3,12D;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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid has a molecular weight of 1766.18 g/mol, XLogP of 19.85, 12 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-[4-methyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-[1]benzofuro[2,3-b]pyridine;8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is sourced from PubChem (CID 158030804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).