2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid

C128H112F16Ir5N15O22-5 — CID 158858533

About 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid (PubChem CID 158858533) has the molecular formula C128H112F16Ir5N15O22-5 and a molecular weight of 3477.44 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid
• PubChem CID: 158858533
• Molecular Formula: C128H112F16Ir5N15O22-5
• Molecular Weight: 3477.44 g/mol
• Exact Mass: 3479.60
• IUPAC Name: 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COC(=O)c1[c-]c(-c2nccnc2-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.COC(=O)c1c[c-]c(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.FC(F)(F)c1[c-]c(-c2nccnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1[c-]c(-c2nccnc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.[C-]#[N+]c1cc(C#N)[c-]c(-c2nccnc2-c2cc(C#N)cc([N+]#[C-])c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C24H19N2O8.C22H19N2O4.C20H7F12N2.C20H7N6.C16H7F4N2.C6H5NO2.4C5H12O2.5Ir/c1-31-21(27)15-7-13(8-16(11-15)22(28)32-2)19-20(26-6-5-25-19)14-9-17(23(29)33-3)12-18(10-14)24(30)34-4;1-13-14(2)24-20(16-7-11-18(12-8-16)22(26)28-4)19(23-13)15-5-9-17(10-6-15)21(25)27-3;21-17(22,23)11-3-9(4-12(7-11)18(24,25)26)15-16(34-2-1-33-15)10-5-13(19(27,28)29)8-14(6-10)20(30,31)32;1-23-17-7-13(11-21)5-15(9-17)19-20(26-4-3-25-19)16-6-14(12-22)8-18(10-16)24-2;17-11-3-9(4-12(18)7-11)15-16(22-2-1-21-15)10-5-13(19)8-14(20)6-10;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;/h5-9,11-12H,1-4H3;5-7,9-12H,1-4H3;1-5,7-8H;3-5,7-10H;1-5,7-8H;1-4H,(H,8,9);4*4-7H,3H2,1-2H3;;;;;/q5*-1
• InChIKey: NCEAQWHDDGNLNW-UHFFFAOYSA-N
• XLogP: 24.19
• TPSA: 555.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3477.44
LogP ≤ 5	24.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid?

The IUPAC name of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid (CID 158858533) is 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid?

The canonical SMILES for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COC(=O)c1[c-]c(-c2nccnc2-c2cc(C(=O)OC)cc(C(=O)OC)c2)cc(C(=O)OC)c1.COC(=O)c1c[c-]c(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.FC(F)(F)c1[c-]c(-c2nccnc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.Fc1[c-]c(-c2nccnc2-c2cc(F)cc(F)c2)cc(F)c1.O=C(O)c1ccccn1.[C-]#[N+]c1cc(C#N)[c-]c(-c2nccnc2-c2cc(C#N)cc([N+]#[C-])c2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid?

The InChIKey is NCEAQWHDDGNLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2O8.C22H19N2O4.C20H7F12N2.C20H7N6.C16H7F4N2.C6H5NO2.4C5H12O2.5Ir/c1-31-21(27)15-7-13(8-16(11-15)22(28)32-2)19-20(26-6-5-25-19)14-9-17(23(29)33-3)12-18(10-14)24(30)34-4;1-13-14(2)24-20(16-7-11-18(12-8-16)22(26)28-4)19(23-13)15-5-9-17(10-6-15)21(25)27-3;21-17(22,23)11-3-9(4-12(7-11)18(24,25)26)15-16(34-2-1-33-15)10-5-13(19(27,28)29)8-14(6-10)20(30,31)32;1-23-17-7-13(11-21)5-15(9-17)19-20(26-4-3-25-19)16-6-14(12-22)8-18(10-16)24-2;17-11-3-9(4-12(18)7-11)15-16(22-2-1-21-15)10-5-13(19)8-14(20)6-10;8-6(9)5-3-1-2-4-7-5;4*1-4(6)3-5(2)7;;;;;/h5-9,11-12H,1-4H3;5-7,9-12H,1-4H3;1-5,7-8H;3-5,7-10H;1-5,7-8H;1-4H,(H,8,9);4*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid?

2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid has a molecular weight of 3477.44 g/mol, XLogP of 24.19, 25 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;3-[3-(3-cyano-5-isocyanophenyl)pyrazin-2-yl]-5-isocyanobenzene-2-ide-1-carbonitrile;2-(3,5-difluorobenzene-6-id-1-yl)-3-(3,5-difluorophenyl)pyrazine;dimethyl 5-[3-[3,5-bis(methoxycarbonyl)phenyl]pyrazin-2-yl]benzene-6-ide-1,3-dicarboxylate;pentakis(iridium);methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;tetrakis(pentane-2,4-diol);pyridine-2-carboxylic acid is sourced from PubChem (CID 158858533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).