[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid

C107H78F19Ir3N8O7P-3 — CID 159974135

About [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid

[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid (PubChem CID 159974135) has the molecular formula C107H78F19Ir3N8O7P-3 and a molecular weight of 2556.44 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid
• PubChem CID: 159974135
• Molecular Formula: C107H78F19Ir3N8O7P-3
• Molecular Weight: 2556.44 g/mol
• Exact Mass: 2557.43
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid
• SMILES: COc1c[c-]c(-c2ccccn2)c(OC)c1.COc1c[c-]c(-c2ccccn2)c(OC)c1.Cc1cc([PH+](CC(O)(C(F)(F)F)C(F)(F)F)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C20H12F15OP.2C13H12NO2.2C11H6F2N.3C11H8N.C6H5NO2.3Ir/c1-9-2-10(16(21,22)23)5-13(3-9)37(8-15(36,19(30,31)32)20(33,34)35)14-6-11(17(24,25)26)4-12(7-14)18(27,28)29;2*1-15-10-6-7-11(13(9-10)16-2)12-5-3-4-8-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;/h2-7,36H,8H2,1H3;2*3-6,8-9H,1-2H3;2*1-4,6-7H;3*1-6,8-9H;1-4H,(H,8,9);;;/q;7*-1;;;;+3/p+1
• InChIKey: NXRVCADBXNDOLM-UHFFFAOYSA-O
• XLogP: 26.28
• TPSA: 197.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2556.44
LogP ≤ 5	26.28
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid (CID 159974135) is [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid is COc1c[c-]c(-c2ccccn2)c(OC)c1.COc1c[c-]c(-c2ccccn2)c(OC)c1.Cc1cc([PH+](CC(O)(C(F)(F)F)C(F)(F)F)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid?

The InChIKey is NXRVCADBXNDOLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12F15OP.2C13H12NO2.2C11H6F2N.3C11H8N.C6H5NO2.3Ir/c1-9-2-10(16(21,22)23)5-13(3-9)37(8-15(36,19(30,31)32)20(33,34)35)14-6-11(17(24,25)26)4-12(7-14)18(27,28)29;2*1-15-10-6-7-11(13(9-10)16-2)12-5-3-4-8-14-12;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;8-6(9)5-3-1-2-4-7-5;;;/h2-7,36H,8H2,1H3;2*3-6,8-9H,1-2H3;2*1-4,6-7H;3*1-6,8-9H;1-4H,(H,8,9);;;/q;7*-1;;;;+3/p+1.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid?

[3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid has a molecular weight of 2556.44 g/mol, XLogP of 26.28, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]-[3-methyl-5-(trifluoromethyl)phenyl]-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]phosphanium;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(2-(2,4-dimethoxybenzene-6-id-1-yl)pyridine);bis(iridium);iridium(3+);tris(2-phenylpyridine);pyridine-2-carboxylic acid is sourced from PubChem (CID 159974135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).