tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

C81H56F14Ir4N10O4P-5 — CID 159120483

About tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 159120483) has the molecular formula C81H56F14Ir4N10O4P-5 and a molecular weight of 2299.22 g/mol. Its IUPAC name is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

Molecular Properties

• Compound Name: tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• PubChem CID: 159120483
• Molecular Formula: C81H56F14Ir4N10O4P-5
• Molecular Weight: 2299.22 g/mol
• Exact Mass: 2301.25
• IUPAC Name: tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
• SMILES: CC(=O)C=C(C)O.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(C[PH+](c2ccccc2)c2ccccc2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C17H13F3N2P.4C11H6F2N.C9H5F3N3.C6H5NO2.C5H8O2.4Ir/c18-17(19,20)16-11-13(21-22-16)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-11H,12H2;4*1-4,6-7H;1-5H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q6*-1;;;;;;/p+1
• InChIKey: XJOWDZIONZKEBX-UHFFFAOYSA-O
• XLogP: 18.66
• TPSA: 205.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2299.22
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The IUPAC name of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 159120483) is tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.

What is the SMILES notation for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The canonical SMILES for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(=O)C=C(C)O.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(C[PH+](c2ccccc2)c2ccccc2)[n-]n1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

The InChIKey is XJOWDZIONZKEBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13F3N2P.4C11H6F2N.C9H5F3N3.C6H5NO2.C5H8O2.4Ir/c18-17(19,20)16-11-13(21-22-16)12-23(14-7-3-1-4-8-14)15-9-5-2-6-10-15;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-11H,12H2;4*1-4,6-7H;1-5H;1-4H,(H,8,9);3,6H,1-2H3;;;;/q6*-1;;;;;;/p+1.

What are the key properties of tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?

tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 2299.22 g/mol, XLogP of 18.66, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 159120483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).