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

C83H82F3Ir2N7O7S-4 — CID 162235743

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

8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (PubChem CID 162235743) has the molecular formula C83H82F3Ir2N7O7S-4 and a molecular weight of 1782.22 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
• PubChem CID: 162235743
• Molecular Formula: C83H82F3Ir2N7O7S-4
• Molecular Weight: 1782.22 g/mol
• Exact Mass: 1782.64
• IUPAC Name: 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid
• SMILES: CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)c(C)cn3)cccc12.[Ir].[Ir]
• InChI: InChI=1S/C22H22N2O.C22H21N2O.3C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-13(2)10-16-11-20(23-12-14(16)3)19-7-5-6-17-18-9-8-15(4)24-22(18)25-21(17)19;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-9,11-13H,10H2,1-4H3;5-6,8-9,11-13H,10H2,1-4H3;3*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i4D3,10D2;3D3,4D3,10D2;2*1D3
• InChIKey: DJZXCPMFTGPBOP-QZYMNHBBSA-N
• XLogP: 19.69
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1782.22
LogP ≤ 5	19.69
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 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid?

The IUPAC name of 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid (CID 162235743) is 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid.

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

The canonical SMILES for 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is CO.CO.Cc1ccc(-c2[c-]cccc2)nc1.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)c(C([2H])([2H])[2H])cn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C(C)C)c(C)cn3)cccc12.[Ir].[Ir].

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

The InChIKey is DJZXCPMFTGPBOP-QZYMNHBBSA-N. The full InChI is InChI=1S/C22H22N2O.C22H21N2O.3C12H10N.CHF3O3S.2CH4O.2Ir/c2*1-13(2)10-16-11-20(23-12-14(16)3)19-7-5-6-17-18-9-8-15(4)24-22(18)25-21(17)19;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;2-1(3,4)8(5,6)7;2*1-2;;/h5-9,11-13H,10H2,1-4H3;5-6,8-9,11-13H,10H2,1-4H3;3*2-5,7-9H,1H3;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i4D3,10D2;3D3,4D3,10D2;2*1D3;;;;;;.

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

8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid has a molecular weight of 1782.22 g/mol, XLogP of 19.69, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(1,1-dideuterio-2-methylpropyl)-5-methyl-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;5-methyl-2-phenylpyridine;bis(2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 162235743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).