5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)

C96H81F3Ir3N6-6 — CID 158949595

About 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)

5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine) (PubChem CID 158949595) has the molecular formula C96H81F3Ir3N6-6 and a molecular weight of 1952.39 g/mol. Its IUPAC name is 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine).

Molecular Properties

• Compound Name: 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)
• PubChem CID: 158949595
• Molecular Formula: C96H81F3Ir3N6-6
• Molecular Weight: 1952.39 g/mol
• Exact Mass: 1953.54
• IUPAC Name: 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)
• SMILES: CC(C)Cc1cc(-c2ccc(-c3[c-]cccc3)nc2)ccc1F.CC(C)c1cc(-c2ccc(-c3[c-]cccc3)nc2)ccc1F.CCc1cc(-c2ccc(-c3[c-]cccc3)nc2)ccc1F.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C21H19FN.C20H17FN.C19H15FN.3C12H10N.3Ir/c1-15(2)12-19-13-17(8-10-20(19)22)18-9-11-21(23-14-18)16-6-4-3-5-7-16;1-14(2)18-12-16(8-10-19(18)21)17-9-11-20(22-13-17)15-6-4-3-5-7-15;1-2-14-12-16(8-10-18(14)20)17-9-11-19(21-13-17)15-6-4-3-5-7-15;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;/h3-6,8-11,13-15H,12H2,1-2H3;3-6,8-14H,1-2H3;3-6,8-13H,2H2,1H3;3*2-5,7-9H,1H3;;;/q6*-1
• InChIKey: AWMWCTOROAAKDP-UHFFFAOYSA-N
• XLogP: 24.51
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1952.39
LogP ≤ 5	24.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)?

The IUPAC name of 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine) (CID 158949595) is 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine).

What is the SMILES notation for 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)?

The canonical SMILES for 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine) is CC(C)Cc1cc(-c2ccc(-c3[c-]cccc3)nc2)ccc1F.CC(C)c1cc(-c2ccc(-c3[c-]cccc3)nc2)ccc1F.CCc1cc(-c2ccc(-c3[c-]cccc3)nc2)ccc1F.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[Ir].[Ir].

What is the InChIKey of 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)?

The InChIKey is AWMWCTOROAAKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN.C20H17FN.C19H15FN.3C12H10N.3Ir/c1-15(2)12-19-13-17(8-10-20(19)22)18-9-11-21(23-14-18)16-6-4-3-5-7-16;1-14(2)18-12-16(8-10-19(18)21)17-9-11-20(22-13-17)15-6-4-3-5-7-15;1-2-14-12-16(8-10-18(14)20)17-9-11-19(21-13-17)15-6-4-3-5-7-15;3*1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;;;/h3-6,8-11,13-15H,12H2,1-2H3;3-6,8-14H,1-2H3;3-6,8-13H,2H2,1H3;3*2-5,7-9H,1H3;;;/q6*-1;;;.

What are the key properties of 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine)?

5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine) has a molecular weight of 1952.39 g/mol, XLogP of 24.51, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethyl-4-fluorophenyl)-2-phenylpyridine;5-[4-fluoro-3-(2-methylpropyl)phenyl]-2-phenylpyridine;5-(4-fluoro-3-propan-2-ylphenyl)-2-phenylpyridine;tris(iridium);tris(5-methyl-2-phenylpyridine) is sourced from PubChem (CID 158949595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).