8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate

C71H53F5Ir2N6O7S-4 — CID 157436584

About 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate

8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate (PubChem CID 157436584) has the molecular formula C71H53F5Ir2N6O7S-4 and a molecular weight of 1613.73 g/mol. Its IUPAC name is 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
• PubChem CID: 157436584
• Molecular Formula: C71H53F5Ir2N6O7S-4
• Molecular Weight: 1613.73 g/mol
• Exact Mass: 1614.29
• IUPAC Name: 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate
• SMILES: CO.CO.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)cccc12.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C23H15FN2O.C23H14FN2O.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-14-5-10-19-18-3-2-4-20(22(18)27-23(19)26-14)21-13-16(11-12-25-21)15-6-8-17(24)9-7-15;2*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;;/h2-13H,1H3;2-3,5-13H,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1
• InChIKey: WHJBEOHJGCVEHA-UHFFFAOYSA-M
• XLogP: 16.48
• TPSA: 201.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1613.73
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	2
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-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?

The IUPAC name of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate (CID 157436584) is 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate.

What is the SMILES notation for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?

The canonical SMILES for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate is CO.CO.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)[c-]ccc12.Cc1ccc2c(n1)oc1c(-c3cc(-c4ccc(F)cc4)ccn3)cccc12.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?

The InChIKey is WHJBEOHJGCVEHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H15FN2O.C23H14FN2O.2C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-14-5-10-19-18-3-2-4-20(22(18)27-23(19)26-14)21-13-16(11-12-25-21)15-6-8-17(24)9-7-15;2*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;;/h2-13H,1H3;2-3,5-13H,1H3;2*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;3*-1;;;;;/p-1.

What are the key properties of 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate?

8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate has a molecular weight of 1613.73 g/mol, XLogP of 16.48, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-[1]benzofuro[2,3-b]pyridine;8-[4-(4-fluorophenyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium);methanol;bis(2-phenylpyridine);trifluoromethanesulfonate is sourced from PubChem (CID 157436584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).