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

C76H68F3Ir2N7O7S-4 — CID 159248569

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

bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (PubChem CID 159248569) has the molecular formula C76H68F3Ir2N7O7S-4 and a molecular weight of 1667.94 g/mol. Its IUPAC name is bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
• PubChem CID: 159248569
• Molecular Formula: C76H68F3Ir2N7O7S-4
• Molecular Weight: 1667.94 g/mol
• Exact Mass: 1668.43
• IUPAC Name: bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid
• SMILES: CO.CO.Cc1cc(-c2cccc3c2oc2ncccc23)ncc1C(C)C.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2ncccc23)ncc1C(C)C.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C20H18N2O.C20H17N2O.3C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h4-12H,1-3H3;4-6,8-12H,1-3H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;3D3
• InChIKey: GXDBOZQOYVYRBQ-IYTFRYSISA-N
• XLogP: 18.00
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1667.94
LogP ≤ 5	18.00
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 bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid?

The IUPAC name of bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid (CID 159248569) is bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid.

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

The canonical SMILES for bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is CO.CO.Cc1cc(-c2cccc3c2oc2ncccc23)ncc1C(C)C.O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1cc(-c2[c-]ccc3c2oc2ncccc23)ncc1C(C)C.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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

The InChIKey is GXDBOZQOYVYRBQ-IYTFRYSISA-N. The full InChI is InChI=1S/C20H18N2O.C20H17N2O.3C11H8N.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*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2-1(3,4)8(5,6)7;2*1-2;;/h4-12H,1-3H3;4-6,8-12H,1-3H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;/i;3D3;;;;;;;;.

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

bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid has a molecular weight of 1667.94 g/mol, XLogP of 18.00, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);methanol;8-(4-methyl-5-propan-2-yl-2-pyridinyl)-[1]benzofuro[2,3-b]pyridine;tris(2-phenylpyridine);8-[5-propan-2-yl-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trifluoromethanesulfonic acid is sourced from PubChem (CID 159248569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).