5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide

C111H93Ir5N20O5-5 — CID 158834413

About 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide

5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide (PubChem CID 158834413) has the molecular formula C111H93Ir5N20O5-5 and a molecular weight of 2748.18 g/mol. Its IUPAC name is 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide.

Molecular Properties

• Compound Name: 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide
• PubChem CID: 158834413
• Molecular Formula: C111H93Ir5N20O5-5
• Molecular Weight: 2748.18 g/mol
• Exact Mass: 2750.58
• IUPAC Name: 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide
• SMILES: Cc1cc(C)c(-n2ncnc2-c2[c-]cc3oc(C)nc3c2)c(C)c1.Cc1nc2cc(-c3ncnn3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]cc2o1.Cc1nc2cc(-c3ncnn3-c3c(C(C)C)cccc3C(C)C)[c-]cc2o1.Cc1nc2cc(-c3ncnn3-c3c(C)cc(-c4ccccc4)cc3C)[c-]cc2o1.Cc1nc2cc(-c3ncnn3-c3c(C)cccc3C)[c-]cc2o1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C28H19N4O.C24H19N4O.C22H23N4O.C19H17N4O.C18H15N4O.5Ir/c1-19-31-25-17-22(15-16-26(25)33-19)28-29-18-30-32(28)27-23(20-9-4-2-5-10-20)13-8-14-24(27)21-11-6-3-7-12-21;1-15-11-20(18-7-5-4-6-8-18)12-16(2)23(15)28-24(25-14-26-28)19-9-10-22-21(13-19)27-17(3)29-22;1-13(2)17-7-6-8-18(14(3)4)21(17)26-22(23-12-24-26)16-9-10-20-19(11-16)25-15(5)27-20;1-11-7-12(2)18(13(3)8-11)23-19(20-10-21-23)15-5-6-17-16(9-15)22-14(4)24-17;1-11-5-4-6-12(2)17(11)22-18(19-10-20-22)14-7-8-16-15(9-14)21-13(3)23-16;;;;;/h2-14,16-18H,1H3;4-8,10-14H,1-3H3;6-8,10-14H,1-5H3;6-10H,1-4H3;4-6,8-10H,1-3H3;;;;;/q5*-1
• InChIKey: PYAYQGHQBGYAPS-UHFFFAOYSA-N
• XLogP: 25.31
• TPSA: 283.70 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2748.18
LogP ≤ 5	25.31
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 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide?

The IUPAC name of 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide (CID 158834413) is 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide.

What is the SMILES notation for 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide?

The canonical SMILES for 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide is Cc1cc(C)c(-n2ncnc2-c2[c-]cc3oc(C)nc3c2)c(C)c1.Cc1nc2cc(-c3ncnn3-c3c(-c4ccccc4)cccc3-c3ccccc3)[c-]cc2o1.Cc1nc2cc(-c3ncnn3-c3c(C(C)C)cccc3C(C)C)[c-]cc2o1.Cc1nc2cc(-c3ncnn3-c3c(C)cc(-c4ccccc4)cc3C)[c-]cc2o1.Cc1nc2cc(-c3ncnn3-c3c(C)cccc3C)[c-]cc2o1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide?

The InChIKey is PYAYQGHQBGYAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N4O.C24H19N4O.C22H23N4O.C19H17N4O.C18H15N4O.5Ir/c1-19-31-25-17-22(15-16-26(25)33-19)28-29-18-30-32(28)27-23(20-9-4-2-5-10-20)13-8-14-24(27)21-11-6-3-7-12-21;1-15-11-20(18-7-5-4-6-8-18)12-16(2)23(15)28-24(25-14-26-28)19-9-10-22-21(13-19)27-17(3)29-22;1-13(2)17-7-6-8-18(14(3)4)21(17)26-22(23-12-24-26)16-9-10-20-19(11-16)25-15(5)27-20;1-11-7-12(2)18(13(3)8-11)23-19(20-10-21-23)15-5-6-17-16(9-15)22-14(4)24-17;1-11-5-4-6-12(2)17(11)22-18(19-10-20-22)14-7-8-16-15(9-14)21-13(3)23-16;;;;;/h2-14,16-18H,1H3;4-8,10-14H,1-3H3;6-8,10-14H,1-5H3;6-10H,1-4H3;4-6,8-10H,1-3H3;;;;;/q5*-1;;;;;.

What are the key properties of 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide?

5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide has a molecular weight of 2748.18 g/mol, XLogP of 25.31, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;5-[2-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzoxazol-6-ide;pentakis(iridium);2-methyl-5-[2-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-6H-1,3-benzoxazol-6-ide is sourced from PubChem (CID 158834413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).