5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)

C126H136BBrIr2N6O2-2 — CID 160865526

About 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)

5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium) (PubChem CID 160865526) has the molecular formula C126H136BBrIr2N6O2-2 and a molecular weight of 2241.66 g/mol. Its IUPAC name is 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium).

Molecular Properties

• Compound Name: 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)
• PubChem CID: 160865526
• Molecular Formula: C126H136BBrIr2N6O2-2
• Molecular Weight: 2241.66 g/mol
• Exact Mass: 2240.93
• IUPAC Name: 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)
• SMILES: CC(C)(C)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.Cc1cc(C)cc(-c2nc(-c3[c-]ccc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)n2)c1.Cc1cc(C)cc(-c2nc(-c3[c-]ccc(Br)c3)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)n2)c1.[Ir].[Ir]
• InChI: InChI=1S/C60H62N3.C34H33BrN3.C32H41BO2.2Ir/c1-38(2)54-36-50(42-17-14-13-15-18-42)37-55(39(3)4)56(54)63-58(61-57(62-63)51-30-40(5)29-41(6)31-51)46-20-16-19-45(32-46)49-34-47(43-21-25-52(26-22-43)59(7,8)9)33-48(35-49)44-23-27-53(28-24-44)60(10,11)12;1-21(2)30-19-27(25-11-8-7-9-12-25)20-31(22(3)4)32(30)38-34(26-13-10-14-29(35)18-26)36-33(37-38)28-16-23(5)15-24(6)17-28;1-29(2,3)26-15-11-22(12-16-26)24-19-25(23-13-17-27(18-14-23)30(4,5)6)21-28(20-24)33-34-31(7,8)32(9,10)35-33;;/h13-19,21-39H,1-12H3;7-12,14-22H,1-6H3;11-21H,1-10H3;;/q2*-1
• InChIKey: SZPIXROKOLDCLW-UHFFFAOYSA-N
• XLogP: 34.13
• TPSA: 79.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2241.66
LogP ≤ 5	34.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)?

The IUPAC name of 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium) (CID 160865526) is 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium).

What is the SMILES notation for 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)?

The canonical SMILES for 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium) is CC(C)(C)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.Cc1cc(C)cc(-c2nc(-c3[c-]ccc(-c4cc(-c5ccc(C(C)(C)C)cc5)cc(-c5ccc(C(C)(C)C)cc5)c4)c3)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)n2)c1.Cc1cc(C)cc(-c2nc(-c3[c-]ccc(Br)c3)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)n2)c1.[Ir].[Ir].

What is the InChIKey of 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)?

The InChIKey is SZPIXROKOLDCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H62N3.C34H33BrN3.C32H41BO2.2Ir/c1-38(2)54-36-50(42-17-14-13-15-18-42)37-55(39(3)4)56(54)63-58(61-57(62-63)51-30-40(5)29-41(6)31-51)46-20-16-19-45(32-46)49-34-47(43-21-25-52(26-22-43)59(7,8)9)33-48(35-49)44-23-27-53(28-24-44)60(10,11)12;1-21(2)30-19-27(25-11-8-7-9-12-25)20-31(22(3)4)32(30)38-34(26-13-10-14-29(35)18-26)36-33(37-38)28-16-23(5)15-24(6)17-28;1-29(2,3)26-15-11-22(12-16-26)24-19-25(23-13-17-27(18-14-23)30(4,5)6)21-28(20-24)33-34-31(7,8)32(9,10)35-33;;/h13-19,21-39H,1-12H3;7-12,14-22H,1-6H3;11-21H,1-10H3;;/q2*-1;;;.

What are the key properties of 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium)?

5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium) has a molecular weight of 2241.66 g/mol, XLogP of 34.13, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3,5-bis(4-tert-butylphenyl)phenyl]benzene-6-id-1-yl]-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;2-[3,5-bis(4-tert-butylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(3-bromobenzene-6-id-1-yl)-3-(3,5-dimethylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;bis(iridium) is sourced from PubChem (CID 160865526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).