1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide

C93H96F3IIr2N8O8S- — CID 162040972

About 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide (PubChem CID 162040972) has the molecular formula C93H96F3IIr2N8O8S- and a molecular weight of 2054.24 g/mol. Its IUPAC name is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide.

Molecular Properties

• Compound Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide
• PubChem CID: 162040972
• Molecular Formula: C93H96F3IIr2N8O8S-
• Molecular Weight: 2054.24 g/mol
• Exact Mass: 2054.53
• IUPAC Name: 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide
• SMILES: C1CCOC1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CO.CO.C[n+]1ccn(-c2cccc3c2oc2ccccc23)c1.O=S(=O)(O)C(F)(F)F.[I-].[Ir+3].[Ir]
• InChI: InChI=1S/2C27H27N2.C16H13N2O.C16H12N2O.C4H8O.CHF3O3S.2CH4O.HI.2Ir/c2*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;2*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;1-2-4-5-3-1;2-1(3,4)8(5,6)7;2*1-2;;;/h2*5-13,15-20H,1-4H3;2-11H,1H3;2-6,8-11H,1H3;1-4H2;(H,5,6,7);2*2H,1H3;1H;;/q2*-1;+1;-2;;;;;;;+3/p-1
• InChIKey: CFQWDUPYYZDWDN-UHFFFAOYSA-M
• XLogP: 18.84
• TPSA: 181.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2054.24
LogP ≤ 5	18.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide?

The IUPAC name of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide (CID 162040972) is 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide.

What is the SMILES notation for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide?

The canonical SMILES for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide is C1CCOC1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1C=CN(c2[c-]ccc3c2oc2ccccc23)[CH-]1.CO.CO.C[n+]1ccn(-c2cccc3c2oc2ccccc23)c1.O=S(=O)(O)C(F)(F)F.[I-].[Ir+3].[Ir].

What is the InChIKey of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide?

The InChIKey is CFQWDUPYYZDWDN-UHFFFAOYSA-M. The full InChI is InChI=1S/2C27H27N2.C16H13N2O.C16H12N2O.C4H8O.CHF3O3S.2CH4O.HI.2Ir/c2*1-19(2)24-17-23(21-11-7-5-8-12-21)18-25(20(3)4)26(24)29-16-15-28-27(29)22-13-9-6-10-14-22;2*1-17-9-10-18(11-17)14-7-4-6-13-12-5-2-3-8-15(12)19-16(13)14;1-2-4-5-3-1;2-1(3,4)8(5,6)7;2*1-2;;;/h2*5-13,15-20H,1-4H3;2-11H,1H3;2-6,8-11H,1H3;1-4H2;(H,5,6,7);2*2H,1H3;1H;;/q2*-1;+1;-2;;;;;;;+3/p-1.

What are the key properties of 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide?

1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide has a molecular weight of 2054.24 g/mol, XLogP of 18.84, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2H-imidazol-2-ide;1-dibenzofuran-4-yl-3-methylimidazol-3-ium;iridium;iridium(3+);methanol;oxolane;bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole);trifluoromethanesulfonic acid;iodide is sourced from PubChem (CID 162040972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).