4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide

C86H68Ir5N21O3S-5 — CID 158446059

About 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide

4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide (PubChem CID 158446059) has the molecular formula C86H68Ir5N21O3S-5 and a molecular weight of 2436.79 g/mol. Its IUPAC name is 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide.

Molecular Properties

• Compound Name: 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide
• PubChem CID: 158446059
• Molecular Formula: C86H68Ir5N21O3S-5
• Molecular Weight: 2436.79 g/mol
• Exact Mass: 2439.37
• IUPAC Name: 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide
• SMILES: CC(C)Cn1cnnc1-c1[c-]ccc2ocnc12.Cc1cccc(C)c1-c1cc(C)c(-n2cnnc2-c2[c-]ccc3ocnc23)c(C)c1.Cc1nc2c(-c3nncn3C)[c-]ccc2o1.Cn1cnc2c(-c3nncn3-c3ccccc3)[c-]ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2scnc2c1-c1nncn1-c1ccccc1-c1ccccc1
• InChI: InChI=1S/C25H21N4O.C21H13N4S.C16H12N5.C13H13N4O.C11H9N4O.5Ir/c1-15-7-5-8-16(2)22(15)19-11-17(3)24(18(4)12-19)29-13-27-28-25(29)20-9-6-10-21-23(20)26-14-30-21;1-2-7-15(8-3-1)16-9-4-5-11-18(16)25-13-23-24-21(25)17-10-6-12-19-20(17)22-14-26-19;1-20-10-17-15-13(8-5-9-14(15)20)16-19-18-11-21(16)12-6-3-2-4-7-12;1-9(2)6-17-7-15-16-13(17)10-4-3-5-11-12(10)14-8-18-11;1-7-13-10-8(4-3-5-9(10)16-7)11-14-12-6-15(11)2;;;;;/h5-8,10-14H,1-4H3;1-9,11-14H;2-7,9-11H,1H3;3,5,7-9H,6H2,1-2H3;3,5-6H,1-2H3;;;;;/q5*-1
• InChIKey: HVEXICDBLCNHCE-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 262.35 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.79
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide?

The IUPAC name of 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide (CID 158446059) is 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide.

What is the SMILES notation for 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide?

The canonical SMILES for 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide is CC(C)Cn1cnnc1-c1[c-]ccc2ocnc12.Cc1cccc(C)c1-c1cc(C)c(-n2cnnc2-c2[c-]ccc3ocnc23)c(C)c1.Cc1nc2c(-c3nncn3C)[c-]ccc2o1.Cn1cnc2c(-c3nncn3-c3ccccc3)[c-]ccc21.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc2scnc2c1-c1nncn1-c1ccccc1-c1ccccc1.

What is the InChIKey of 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide?

The InChIKey is HVEXICDBLCNHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N4O.C21H13N4S.C16H12N5.C13H13N4O.C11H9N4O.5Ir/c1-15-7-5-8-16(2)22(15)19-11-17(3)24(18(4)12-19)29-13-27-28-25(29)20-9-6-10-21-23(20)26-14-30-21;1-2-7-15(8-3-1)16-9-4-5-11-18(16)25-13-23-24-21(25)17-10-6-12-19-20(17)22-14-26-19;1-20-10-17-15-13(8-5-9-14(15)20)16-19-18-11-21(16)12-6-3-2-4-7-12;1-9(2)6-17-7-15-16-13(17)10-4-3-5-11-12(10)14-8-18-11;1-7-13-10-8(4-3-5-9(10)16-7)11-14-12-6-15(11)2;;;;;/h5-8,10-14H,1-4H3;1-9,11-14H;2-7,9-11H,1H3;3,5,7-9H,6H2,1-2H3;3,5-6H,1-2H3;;;;;/q5*-1;;;;;.

What are the key properties of 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide?

4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide has a molecular weight of 2436.79 g/mol, XLogP of 17.67, 12 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,6-dimethylphenyl)-2,6-dimethylphenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;1-methyl-4-(4-phenyl-1,2,4-triazol-3-yl)-5H-benzimidazol-5-ide;4-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;4-[4-(2-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzothiazol-5-ide is sourced from PubChem (CID 158446059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).