hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)

C206H137B2F33Ir12N43O7P-14 — CID 161459362

About hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)

hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane) (PubChem CID 161459362) has the molecular formula C206H137B2F33Ir12N43O7P-14 and a molecular weight of 6312.79 g/mol. Its IUPAC name is hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane).

Molecular Properties

• Compound Name: hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)
• PubChem CID: 161459362
• Molecular Formula: C206H137B2F33Ir12N43O7P-14
• Molecular Weight: 6312.79 g/mol
• Exact Mass: 6319.67
• IUPAC Name: hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(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(-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)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[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.C12H5F2N2.C12H8F2NO.6C11H6F2N.4C10H5F2N2.2C9H9BN6.2C9H5F3N3.2C6H5NO2.C5H8O2.2C3H4N2.12Ir/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;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;6*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*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;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*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;2-4,6-7H;1,3-6,16H,7H2;6*1-4,6-7H;4*1-3,5-6H;2*1-9H;2*1-5H;2*1-4H,(H,8,9);3,6H,1-2H3;2*1-3H,(H,4,5);;;;;;;;;;;;/q13*-1;;;2*-1;;;;;;;;;;;;;;;;;/p+1
• InChIKey: VIWBUWHKMLWUFR-UHFFFAOYSA-O
• XLogP: 43.01
• TPSA: 639.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 28
• Heavy Atoms: 304
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	6312.79
LogP ≤ 5	43.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

Frequently Asked Questions

What is the IUPAC name of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)?

The IUPAC name of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane) (CID 161459362) is hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane).

What is the SMILES notation for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)?

The canonical SMILES for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(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(-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)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.Fc1c[c-]c(-c2ccccn2)c(F)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[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 hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)?

The InChIKey is VIWBUWHKMLWUFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13F3N2P.C12H5F2N2.C12H8F2NO.6C11H6F2N.4C10H5F2N2.2C9H9BN6.2C9H5F3N3.2C6H5NO2.C5H8O2.2C3H4N2.12Ir/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;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;6*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*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;2*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;2*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;2-4,6-7H;1,3-6,16H,7H2;6*1-4,6-7H;4*1-3,5-6H;2*1-9H;2*1-5H;2*1-4H,(H,8,9);3,6H,1-2H3;2*1-3H,(H,4,5);;;;;;;;;;;;/q13*-1;;;2*-1;;;;;;;;;;;;;;;;;/p+1.

What are the key properties of hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane)?

hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane) has a molecular weight of 6312.79 g/mol, XLogP of 43.01, 28 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for hexakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;tetrakis(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;dodecakis(iridium);bis(1H-pyrazole);bis(pyridine-2-carboxylic acid);bis(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(tri(pyrazol-1-yl)borane) is sourced from PubChem (CID 161459362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).