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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid

C91H80F5Ir2N7O7S-4 — CID 157486324

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid (PubChem CID 157486324) has the molecular formula C91H80F5Ir2N7O7S-4 and a molecular weight of 1895.17 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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid.

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid
• PubChem CID: 157486324
• Molecular Formula: C91H80F5Ir2N7O7S-4
• Molecular Weight: 1895.17 g/mol
• Exact Mass: 1895.50
• 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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid
• SMILES: CC(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1c[c-]c(-c2ccccn2)cc1.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]
• InChI: InChI=1S/C23H15FN2O.C23H14FN2O.3C14H14N.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;3*1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;2-1(3,4)8(5,6)7;2*1-2;;/h2-13H,1H3;2-3,5-13H,1H3;3*3-8,10-11H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-1
• InChIKey: GTUYDNMTQPTFDT-UHFFFAOYSA-N
• XLogP: 22.74
• TPSA: 211.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1895.17
LogP ≤ 5	22.74
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-(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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid?

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid (CID 157486324) 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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid.

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid?

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid is CC(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1c[c-]c(-c2ccccn2)cc1.CC(C)c1c[c-]c(-c2ccccn2)cc1.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].

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid?

The InChIKey is GTUYDNMTQPTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN2O.C23H14FN2O.3C14H14N.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;3*1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;2-1(3,4)8(5,6)7;2*1-2;;/h2-13H,1H3;2-3,5-13H,1H3;3*3-8,10-11H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;4*-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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid?

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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid has a molecular weight of 1895.17 g/mol, XLogP of 22.74, 10 rotatable bonds, 3 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;tris(2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 157486324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).