8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid

C92H79F3Ir2N9O7S — CID 158677569

About 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid

8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid (PubChem CID 158677569) has the molecular formula C92H79F3Ir2N9O7S and a molecular weight of 1916.32 g/mol. Its IUPAC name is 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

Molecular Properties

• Compound Name: 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid
• PubChem CID: 158677569
• Molecular Formula: C92H79F3Ir2N9O7S
• Molecular Weight: 1916.32 g/mol
• Exact Mass: 1916.63
• IUPAC Name: 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid
• SMILES: CO.C[OH2+].O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3[n-]c4ccccc4[n+]3-c3ccccc3C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccccc3C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cccc12.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C28H23N3O.C28H22N3O.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-17(2)19-9-4-6-13-24(19)31-25-14-7-5-12-23(25)30-27(31)22-11-8-10-20-21-16-15-18(3)29-28(21)32-26(20)22;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;;/h4-17H,1-3H3;4-10,12-17H,1-3H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;+3/p+1/i2*1D3,2D3,3D3,17D
• InChIKey: QXUIJFWDHDFQEI-FEKRWGQFSA-O
• XLogP: 20.67
• TPSA: 224.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1916.32
LogP ≤ 5	20.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid?

The IUPAC name of 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid (CID 158677569) is 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid.

What is the SMILES notation for 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid?

The canonical SMILES for 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid is CO.C[OH2+].O=S(=O)(O)C(F)(F)F.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3[n-]c4ccccc4[n+]3-c3ccccc3C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccccc3C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])cccc12.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid?

The InChIKey is QXUIJFWDHDFQEI-FEKRWGQFSA-O. The full InChI is InChI=1S/C28H23N3O.C28H22N3O.3C11H8N.CHF3O3S.2CH4O.2Ir/c2*1-17(2)19-9-4-6-13-24(19)31-25-14-7-5-12-23(25)30-27(31)22-11-8-10-20-21-16-15-18(3)29-28(21)32-26(20)22;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;;/h4-17H,1-3H3;4-10,12-17H,1-3H3;3*1-6,8-9H;(H,5,6,7);2*2H,1H3;;/q;4*-1;;;;;+3/p+1/i2*1D3,2D3,3D3,17D;;;;;;;;.

What are the key properties of 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid?

8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid has a molecular weight of 1916.32 g/mol, XLogP of 20.67, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-3-id-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;iridium;iridium(3+);methanol;methyloxidanium;tris(2-phenylpyridine);trifluoromethanesulfonic acid is sourced from PubChem (CID 158677569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).