tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid

C90H78F12Ir4N20O4-3 — CID 159361682

About tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid

tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid (PubChem CID 159361682) has the molecular formula C90H78F12Ir4N20O4-3 and a molecular weight of 2500.59 g/mol. Its IUPAC name is tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid
• PubChem CID: 159361682
• Molecular Formula: C90H78F12Ir4N20O4-3
• Molecular Weight: 2500.59 g/mol
• Exact Mass: 2502.49
• IUPAC Name: tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid
• SMILES: CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc(-c2ccccc2)n[n-]1.c1cnn(C(n2cccn2)(n2cccn2)[n+]2ccc[n-]2)c1
• InChI: InChI=1S/C14H9N3.4C13H10F3N2.C13H12N8.C6H5NO2.C5H12O2.4Ir/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;4*1-8-7-17-12(9(2)18-8)10-3-5-11(6-4-10)13(14,15)16;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-9H;4*3,5-7H,1-2H3;1-12H;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q-2;4*-1;;;;;;;+3
• InChIKey: LLKSOEARGUTOBK-UHFFFAOYSA-N
• XLogP: 17.53
• TPSA: 305.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2500.59
LogP ≤ 5	17.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid?

The IUPAC name of tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid (CID 159361682) is tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid.

What is the SMILES notation for tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid?

The canonical SMILES for tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid is CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.O=C(O)c1ccccn1.[Ir+3].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nc(-c2ccccc2)n[n-]1.c1cnn(C(n2cccn2)(n2cccn2)[n+]2ccc[n-]2)c1.

What is the InChIKey of tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid?

The InChIKey is LLKSOEARGUTOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3.4C13H10F3N2.C13H12N8.C6H5NO2.C5H12O2.4Ir/c1-3-7-11(8-4-1)13-15-14(17-16-13)12-9-5-2-6-10-12;4*1-8-7-17-12(9(2)18-8)10-3-5-11(6-4-10)13(14,15)16;1-5-14-18(9-1)13(19-10-2-6-15-19,20-11-3-7-16-20)21-12-4-8-17-21;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h1-9H;4*3,5-7H,1-2H3;1-12H;1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q-2;4*-1;;;;;;;+3.

What are the key properties of tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid?

tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid has a molecular weight of 2500.59 g/mol, XLogP of 17.53, 13 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);tris(iridium);iridium(3+);pentane-2,4-diol;3-phenyl-5-phenyl-2,4-diaza-1-azanidacyclopenta-2,4-diene;1-[pyrazol-2-ium-1-id-2-yl-di(pyrazol-1-yl)methyl]pyrazole;pyridine-2-carboxylic acid is sourced from PubChem (CID 159361682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).