bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate

C61H59F3Ir2N3O5S-3 — CID 162144441

About bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate

bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate (PubChem CID 162144441) has the molecular formula C61H59F3Ir2N3O5S-3 and a molecular weight of 1387.65 g/mol. Its IUPAC name is bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate.

Molecular Properties

• Compound Name: bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate
• PubChem CID: 162144441
• Molecular Formula: C61H59F3Ir2N3O5S-3
• Molecular Weight: 1387.65 g/mol
• Exact Mass: 1388.34
• IUPAC Name: bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate
• SMILES: CC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir]
• InChI: InChI=1S/C18H15N.2C18H14N.2C3H8O.CHF3O3S.2Ir/c3*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-13H,1H3;2*2-10,12-13H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1
• InChIKey: WLCJUMRDBHLKGY-UHFFFAOYSA-M
• XLogP: 14.59
• TPSA: 136.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1387.65
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate?

The IUPAC name of bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate (CID 162144441) is bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate.

What is the SMILES notation for bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate?

The canonical SMILES for bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate is CC(C)O.CC(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1cc(-c2ccccc2)ncc1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.[Ir].[Ir].

What is the InChIKey of bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate?

The InChIKey is WLCJUMRDBHLKGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15N.2C18H14N.2C3H8O.CHF3O3S.2Ir/c3*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;2*1-3(2)4;2-1(3,4)8(5,6)7;;/h2-13H,1H3;2*2-10,12-13H,1H3;2*3-4H,1-2H3;(H,5,6,7);;/q;2*-1;;;;;/p-1.

What are the key properties of bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate?

bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate has a molecular weight of 1387.65 g/mol, XLogP of 14.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(iridium);4-methyl-2,5-diphenylpyridine;bis(4-methyl-5-phenyl-2-phenylpyridine);bis(propan-2-ol);trifluoromethanesulfonate is sourced from PubChem (CID 162144441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).