pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)

C126H93B2F18Ir6N29O4P-7 — CID 158695393

About pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)

pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) (PubChem CID 158695393) has the molecular formula C126H93B2F18Ir6N29O4P-7 and a molecular weight of 3625.19 g/mol. Its IUPAC name is pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane).

Molecular Properties

• Compound Name: pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)
• PubChem CID: 158695393
• Molecular Formula: C126H93B2F18Ir6N29O4P-7
• Molecular Weight: 3625.19 g/mol
• Exact Mass: 3628.54
• IUPAC Name: pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)
• 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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cnn(B(n2cccn2)n2cccn2)c1.c1cnn(B(n2cccn2)n2cccn2)c1
• InChI: InChI=1S/C17H13F3N2P.5C11H6F2N.C10H5F2N2.2C9H9BN6.C9H5F3N3.C6H5NO2.C5H8O2.2C3H4N2.6Ir/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;5*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;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;2*1-2-4-5-3-1;;;;;;/h1-11H,12H2;5*1-4,6-7H;1-3,5-6H;2*1-9H;1-5H;1-4H,(H,8,9);3,6H,1-2H3;2*1-3H,(H,4,5);;;;;;/q7*-1;;;-1;;;;;;;;;;/p+1
• InChIKey: UHTHEFLVEOUIOL-UHFFFAOYSA-O
• XLogP: 24.93
• TPSA: 408.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3625.19
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

The IUPAC name of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) (CID 158695393) is pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane).

What is the SMILES notation for pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

The canonical SMILES for pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) 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.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].c1cn[nH]c1.c1cn[nH]c1.c1cnn(B(n2cccn2)n2cccn2)c1.c1cnn(B(n2cccn2)n2cccn2)c1.

What is the InChIKey of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

The InChIKey is UHTHEFLVEOUIOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13F3N2P.5C11H6F2N.C10H5F2N2.2C9H9BN6.C9H5F3N3.C6H5NO2.C5H8O2.2C3H4N2.6Ir/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;5*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;2*1-4-11-14(7-1)10(15-8-2-5-12-15)16-9-3-6-13-16;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;2*1-2-4-5-3-1;;;;;;/h1-11H,12H2;5*1-4,6-7H;1-3,5-6H;2*1-9H;1-5H;1-4H,(H,8,9);3,6H,1-2H3;2*1-3H,(H,4,5);;;;;;/q7*-1;;;-1;;;;;;;;;;/p+1.

What are the key properties of pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane)?

pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) has a molecular weight of 3625.19 g/mol, XLogP of 24.93, 19 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for pentakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;diphenyl-[[3-(trifluoromethyl)pyrazol-1-id-5-yl]methyl]phosphanium;4-hydroxypent-3-en-2-one;hexakis(iridium);bis(1H-pyrazole);pyridine-2-carboxylic acid;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine;bis(tri(pyrazol-1-yl)borane) is sourced from PubChem (CID 158695393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).