2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)

C126H88F8Ir5N19O14-5 — CID 158767995

About 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)

2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid) (PubChem CID 158767995) has the molecular formula C126H88F8Ir5N19O14-5 and a molecular weight of 3205.28 g/mol. Its IUPAC name is 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)
• PubChem CID: 158767995
• Molecular Formula: C126H88F8Ir5N19O14-5
• Molecular Weight: 3205.28 g/mol
• Exact Mass: 3207.48
• IUPAC Name: 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)
• SMILES: COC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1nc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)nc1C.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C20H13F6N2.C20H13N4.C20H15N2O4.C18H13F2N2.C18H9N4.5C6H5NO2.5Ir/c1-11-12(2)28-18(14-5-9-16(10-6-14)20(24,25)26)17(27-11)13-3-7-15(8-4-13)19(21,22)23;1-13-14(2)24-20(17-8-10-18(22-3)11-9-17)19(23-13)16-6-4-15(12-21)5-7-16;1-25-19(23)15-7-3-13(4-8-15)17-18(22-12-11-21-17)14-5-9-16(10-6-14)20(24)26-2;1-11-12(2)22-18(14-5-9-16(20)10-6-14)17(21-11)13-3-7-15(19)8-4-13;1-20-16-8-6-15(7-9-16)18-17(21-10-11-22-18)14-4-2-13(12-19)3-5-14;5*8-6(9)5-3-1-2-4-7-5;;;;;/h3-5,7-10H,1-2H3;4-6,8-11H,1-2H3;3-5,7-12H,1-2H3;3-5,7-10H,1-2H3;2-4,6-11H;5*1-4H,(H,8,9);;;;;/q5*-1
• InChIKey: NQKWYPNCAYIBGW-UHFFFAOYSA-N
• XLogP: 26.52
• TPSA: 488.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3205.28
LogP ≤ 5	26.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)?

The IUPAC name of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid) (CID 158767995) is 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid).

What is the SMILES notation for 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)?

The canonical SMILES for 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid) is COC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1nc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)nc1C.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)?

The InChIKey is NQKWYPNCAYIBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N2.C20H13N4.C20H15N2O4.C18H13F2N2.C18H9N4.5C6H5NO2.5Ir/c1-11-12(2)28-18(14-5-9-16(10-6-14)20(24,25)26)17(27-11)13-3-7-15(8-4-13)19(21,22)23;1-13-14(2)24-20(17-8-10-18(22-3)11-9-17)19(23-13)16-6-4-15(12-21)5-7-16;1-25-19(23)15-7-3-13(4-8-15)17-18(22-12-11-21-17)14-5-9-16(10-6-14)20(24)26-2;1-11-12(2)22-18(14-5-9-16(20)10-6-14)17(21-11)13-3-7-15(19)8-4-13;1-20-16-8-6-15(7-9-16)18-17(21-10-11-22-18)14-4-2-13(12-19)3-5-14;5*8-6(9)5-3-1-2-4-7-5;;;;;/h3-5,7-10H,1-2H3;4-6,8-11H,1-2H3;3-5,7-12H,1-2H3;3-5,7-10H,1-2H3;2-4,6-11H;5*1-4H,(H,8,9);;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid)?

2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid) has a molecular weight of 3205.28 g/mol, XLogP of 26.52, 17 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;pentakis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 158767995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).