tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate

C120H102F3Ir3N9O5S-6 — CID 157402559

About tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate

tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate (PubChem CID 157402559) has the molecular formula C120H102F3Ir3N9O5S-6 and a molecular weight of 2415.91 g/mol. Its IUPAC name is tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate
• PubChem CID: 157402559
• Molecular Formula: C120H102F3Ir3N9O5S-6
• Molecular Weight: 2415.91 g/mol
• Exact Mass: 2416.66
• IUPAC Name: tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate
• SMILES: CC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2ccccc21.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.c1ccc(-c2cccc(-c3ccccn3)c2)cc1
• InChI: InChI=1S/3C22H19N2.C17H13N.2C17H12N.CHF3O3S.2CH4O.3Ir/c3*1-16(2)18-12-6-8-14-20(18)24-21-15-9-7-13-19(21)23-22(24)17-10-4-3-5-11-17;3*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2-1(3,4)8(5,6)7;2*1-2;;;/h3*3-10,12-16H,1-2H3;1-13H;2*1-9,11-13H;(H,5,6,7);2*2H,1H3;;;/q3*-1;;2*-1;;;;;;/p-1
• InChIKey: JRDZXQGZIWWRFB-UHFFFAOYSA-M
• XLogP: 28.96
• TPSA: 189.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2415.91
LogP ≤ 5	28.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate?

The IUPAC name of tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate (CID 157402559) is tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate.

What is the SMILES notation for tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate?

The canonical SMILES for tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate is CC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2ccccc21.CC(C)c1ccccc1-n1c(-c2[c-]cccc2)nc2ccccc21.CO.CO.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.[c-]1ccc(-c2ccccc2)cc1-c1ccccn1.c1ccc(-c2cccc(-c3ccccn3)c2)cc1.

What is the InChIKey of tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate?

The InChIKey is JRDZXQGZIWWRFB-UHFFFAOYSA-M. The full InChI is InChI=1S/3C22H19N2.C17H13N.2C17H12N.CHF3O3S.2CH4O.3Ir/c3*1-16(2)18-12-6-8-14-20(18)24-21-15-9-7-13-19(21)23-22(24)17-10-4-3-5-11-17;3*1-2-7-14(8-3-1)15-9-6-10-16(13-15)17-11-4-5-12-18-17;2-1(3,4)8(5,6)7;2*1-2;;;/h3*3-10,12-16H,1-2H3;1-13H;2*1-9,11-13H;(H,5,6,7);2*2H,1H3;;;/q3*-1;;2*-1;;;;;;/p-1.

What are the key properties of tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate?

tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate has a molecular weight of 2415.91 g/mol, XLogP of 28.96, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tris(iridium);methanol;bis(2-(3-phenylbenzene-6-id-1-yl)pyridine);2-(3-phenylphenyl)pyridine;tris(2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole);trifluoromethanesulfonate is sourced from PubChem (CID 157402559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).