3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)

C135H139Ir4N13OS-4 — CID 157054352

About 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)

3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium) (PubChem CID 157054352) has the molecular formula C135H139Ir4N13OS-4 and a molecular weight of 2760.62 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium).

Molecular Properties

• Compound Name: 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)
• PubChem CID: 157054352
• Molecular Formula: C135H139Ir4N13OS-4
• Molecular Weight: 2760.62 g/mol
• Exact Mass: 2761.95
• IUPAC Name: 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)
• SMILES: CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2[c-]cc3sc4ccccc4c3c2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cccc4c3oc3ccccc34)nc2-c2[c-]cccc2)c(C)c1.Cc1cc(-c2nc(-c3[c-]cccc3)n(-c3c(C)cc(C(C)(C)CC(C)(C)C)cc3C)n2)cc(C)n1.Cc1cc(C)cc(-c2nc(-c3[c-]cccc3)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)n2)c1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C36H36N3S.C34H32N3O.C34H34N3.C31H37N4.4Ir/c1-6-7-8-9-12-27-20-25(4)34(26(5)21-27)39-36(37-35(38-39)29-18-23(2)17-24(3)19-29)28-15-16-33-31(22-28)30-13-10-11-14-32(30)40-33;1-4-5-6-8-14-25-21-23(2)31(24(3)22-25)37-34(26-15-9-7-10-16-26)35-33(36-37)29-19-13-18-28-27-17-11-12-20-30(27)38-32(28)29;1-22(2)30-20-28(26-13-9-7-10-14-26)21-31(23(3)4)32(30)37-34(27-15-11-8-12-16-27)35-33(36-37)29-18-24(5)17-25(6)19-29;1-20-15-26(31(8,9)19-30(5,6)7)16-21(2)27(20)35-29(24-13-11-10-12-14-24)33-28(34-35)25-17-22(3)32-23(4)18-25;;;;/h10-11,13-14,16-22H,6-9,12H2,1-5H3;7,9-13,15,17-22H,4-6,8,14H2,1-3H3;7-15,17-23H,1-6H3;10-13,15-18H,19H2,1-9H3;;;;/q4*-1
• InChIKey: WZZLJQIJWPJYCG-UHFFFAOYSA-N
• XLogP: 35.83
• TPSA: 148.87 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2760.62
LogP ≤ 5	35.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)?

The IUPAC name of 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium) (CID 157054352) is 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium).

What is the SMILES notation for 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)?

The canonical SMILES for 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium) is CCCCCCc1cc(C)c(-n2nc(-c3cc(C)cc(C)c3)nc2-c2[c-]cc3sc4ccccc4c3c2)c(C)c1.CCCCCCc1cc(C)c(-n2nc(-c3cccc4c3oc3ccccc34)nc2-c2[c-]cccc2)c(C)c1.Cc1cc(-c2nc(-c3[c-]cccc3)n(-c3c(C)cc(C(C)(C)CC(C)(C)C)cc3C)n2)cc(C)n1.Cc1cc(C)cc(-c2nc(-c3[c-]cccc3)n(-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)n2)c1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)?

The InChIKey is WZZLJQIJWPJYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N3S.C34H32N3O.C34H34N3.C31H37N4.4Ir/c1-6-7-8-9-12-27-20-25(4)34(26(5)21-27)39-36(37-35(38-39)29-18-23(2)17-24(3)19-29)28-15-16-33-31(22-28)30-13-10-11-14-32(30)40-33;1-4-5-6-8-14-25-21-23(2)31(24(3)22-25)37-34(26-15-9-7-10-16-26)35-33(36-37)29-19-13-18-28-27-17-11-12-20-30(27)38-32(28)29;1-22(2)30-20-28(26-13-9-7-10-14-26)21-31(23(3)4)32(30)37-34(27-15-11-8-12-16-27)35-33(36-37)29-18-24(5)17-25(6)19-29;1-20-15-26(31(8,9)19-30(5,6)7)16-21(2)27(20)35-29(24-13-11-10-12-14-24)33-28(34-35)25-17-22(3)32-23(4)18-25;;;;/h10-11,13-14,16-22H,6-9,12H2,1-5H3;7,9-13,15,17-22H,4-6,8,14H2,1-3H3;7-15,17-23H,1-6H3;10-13,15-18H,19H2,1-9H3;;;;/q4*-1;;;;.

What are the key properties of 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium)?

3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium) has a molecular weight of 2760.62 g/mol, XLogP of 35.83, 27 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzofuran-4-yl-1-(4-hexyl-2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;5-(3H-dibenzothiophen-3-id-2-yl)-3-(3,5-dimethylphenyl)-1-(4-hexyl-2,6-dimethylphenyl)-1,2,4-triazole;3-(3,5-dimethylphenyl)-5-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,2,4-triazole;4-[1-[2,6-dimethyl-4-(2,4,4-trimethylpentan-2-yl)phenyl]-5-phenyl-1,2,4-triazol-3-yl]-2,6-dimethylpyridine;tetrakis(iridium) is sourced from PubChem (CID 157054352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).