tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid

C110H115Ir4N13O8-4 — CID 159131409

About tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid

tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid (PubChem CID 159131409) has the molecular formula C110H115Ir4N13O8-4 and a molecular weight of 2516.08 g/mol. Its IUPAC name is tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid
• PubChem CID: 159131409
• Molecular Formula: C110H115Ir4N13O8-4
• Molecular Weight: 2516.08 g/mol
• Exact Mass: 2517.75
• IUPAC Name: tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.Cc1ccc[c-]c1-c1nnc(-c2ccccc2C)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C23H20N3.3C22H18N3.C6H5NO2.3C5H12O2.4Ir/c1-16-4-10-19(11-5-16)22-24-25-23(20-12-6-17(2)7-13-20)26(22)21-14-8-18(3)9-15-21;1-16-10-6-8-14-19(16)21-23-24-22(20-15-9-7-11-17(20)2)25(21)18-12-4-3-5-13-18;2*1-16-8-12-18(13-9-16)21-23-24-22(19-14-10-17(2)11-15-19)25(21)20-6-4-3-5-7-20;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;/h4-12,14-15H,1-3H3;3*3-14H,1-2H3;1-4H,(H,8,9);3*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: DDDHNUUZARJVTJ-UHFFFAOYSA-N
• XLogP: 21.57
• TPSA: 294.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2516.08
LogP ≤ 5	21.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid?

The IUPAC name of tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid (CID 159131409) is tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid.

What is the SMILES notation for tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid?

The canonical SMILES for tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.Cc1ccc[c-]c1-c1nnc(-c2ccccc2C)n1-c1ccccc1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid?

The InChIKey is DDDHNUUZARJVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N3.3C22H18N3.C6H5NO2.3C5H12O2.4Ir/c1-16-4-10-19(11-5-16)22-24-25-23(20-12-6-17(2)7-13-20)26(22)21-14-8-18(3)9-15-21;1-16-10-6-8-14-19(16)21-23-24-22(20-15-9-7-11-17(20)2)25(21)18-12-4-3-5-13-18;2*1-16-8-12-18(13-9-16)21-23-24-22(19-14-10-17(2)11-15-19)25(21)20-6-4-3-5-7-20;8-6(9)5-3-1-2-4-7-5;3*1-4(6)3-5(2)7;;;;/h4-12,14-15H,1-3H3;3*3-14H,1-2H3;1-4H,(H,8,9);3*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid?

tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid has a molecular weight of 2516.08 g/mol, XLogP of 21.57, 19 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(iridium);3-(4-methylbenzene-6-id-1-yl)-4,5-bis(4-methylphenyl)-1,2,4-triazole;3-(2-methylbenzene-6-id-1-yl)-5-(2-methylphenyl)-4-phenyl-1,2,4-triazole;bis(3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole);tris(pentane-2,4-diol);pyridine-2-carboxylic acid is sourced from PubChem (CID 159131409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).