3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium

C81H89BBrIrN12O2- — CID 159589329

About 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium

3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium (PubChem CID 159589329) has the molecular formula C81H89BBrIrN12O2- and a molecular weight of 1545.62 g/mol. Its IUPAC name is 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium.

Molecular Properties

• Compound Name: 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium
• PubChem CID: 159589329
• Molecular Formula: C81H89BBrIrN12O2-
• Molecular Weight: 1545.62 g/mol
• Exact Mass: 1544.61
• IUPAC Name: 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium
• SMILES: CC(C)Cn1nc(Br)nc1-c1cccc(-c2ccccc2)c1.Cc1cc(-c2nc(-c3[c-]ccc(-c4ccccc4)c3)n(CC(C)C)n2)cc(C)n1.Cc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)n(CC(C)C)n2)cc(C)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)n1.[Ir]
• InChI: InChI=1S/C25H26N4.C25H25N4.C18H18BrN3.C13H20BNO2.Ir/c2*1-17(2)16-29-25(27-24(28-29)23-13-18(3)26-19(4)14-23)22-12-8-11-21(15-22)20-9-6-5-7-10-20;1-13(2)12-22-17(20-18(19)21-22)16-10-6-9-15(11-16)14-7-4-3-5-8-14;1-9-7-11(8-10(2)15-9)14-16-12(3,4)13(5,6)17-14;/h5-15,17H,16H2,1-4H3;5-11,13-15,17H,16H2,1-4H3;3-11,13H,12H2,1-2H3;7-8H,1-6H3;/q;-1
• InChIKey: ZIQVZCWDUNUQHC-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 149.26 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1545.62
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium?

The IUPAC name of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium (CID 159589329) is 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium.

What is the SMILES notation for 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium?

The canonical SMILES for 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium is CC(C)Cn1nc(Br)nc1-c1cccc(-c2ccccc2)c1.Cc1cc(-c2nc(-c3[c-]ccc(-c4ccccc4)c3)n(CC(C)C)n2)cc(C)n1.Cc1cc(-c2nc(-c3cccc(-c4ccccc4)c3)n(CC(C)C)n2)cc(C)n1.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)n1.[Ir].

What is the InChIKey of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium?

The InChIKey is ZIQVZCWDUNUQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4.C25H25N4.C18H18BrN3.C13H20BNO2.Ir/c2*1-17(2)16-29-25(27-24(28-29)23-13-18(3)26-19(4)14-23)22-12-8-11-21(15-22)20-9-6-5-7-10-20;1-13(2)12-22-17(20-18(19)21-22)16-10-6-9-15(11-16)14-7-4-3-5-8-14;1-9-7-11(8-10(2)15-9)14-16-12(3,4)13(5,6)17-14;/h5-15,17H,16H2,1-4H3;5-11,13-15,17H,16H2,1-4H3;3-11,13H,12H2,1-2H3;7-8H,1-6H3;/q;-1;;;.

What are the key properties of 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium?

3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium has a molecular weight of 1545.62 g/mol, XLogP of 18.72, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazole;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylbenzene-6-id-1-yl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-[1-(2-methylpropyl)-5-(3-phenylphenyl)-1,2,4-triazol-3-yl]pyridine;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;iridium is sourced from PubChem (CID 159589329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).