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

C106H83Ir5N20O5-5 — CID 157128699

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

6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide (PubChem CID 157128699) has the molecular formula C106H83Ir5N20O5-5 and a molecular weight of 2678.05 g/mol. Its IUPAC name is 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide.

Molecular Properties

• Compound Name: 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide
• PubChem CID: 157128699
• Molecular Formula: C106H83Ir5N20O5-5
• Molecular Weight: 2678.05 g/mol
• Exact Mass: 2680.50
• IUPAC Name: 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cnnc1-c1[c-]cc2ncoc2c1.Cc1cc(-c2ccccc2)cc(C)c1-n1cnnc1-c1[c-]cc2ncoc2c1.Cc1cc(C)c(-n2cnnc2-c2[c-]cc3ncoc3c2)c(C)c1.Cc1cccc(C)c1-n1cnnc1-c1[c-]cc2ncoc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ncoc2cc1-c1nncn1-c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C27H17N4O.C23H17N4O.C21H21N4O.C18H15N4O.C17H13N4O.5Ir/c1-3-8-19(9-4-1)22-12-7-13-23(20-10-5-2-6-11-20)26(22)31-17-29-30-27(31)21-14-15-24-25(16-21)32-18-28-24;1-15-10-19(17-6-4-3-5-7-17)11-16(2)22(15)27-13-25-26-23(27)18-8-9-20-21(12-18)28-14-24-20;1-13(2)16-6-5-7-17(14(3)4)20(16)25-11-23-24-21(25)15-8-9-18-19(10-15)26-12-22-18;1-11-6-12(2)17(13(3)7-11)22-9-20-21-18(22)14-4-5-15-16(8-14)23-10-19-15;1-11-4-3-5-12(2)16(11)21-9-19-20-17(21)13-6-7-14-15(8-13)22-10-18-14;;;;;/h1-13,15-18H;3-7,9-14H,1-2H3;5-7,9-14H,1-4H3;5-10H,1-3H3;3-5,7-10H,1-2H3;;;;;/q5*-1
• InChIKey: OAQQDRHXEQUOSJ-UHFFFAOYSA-N
• XLogP: 23.77
• TPSA: 283.70 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2678.05
LogP ≤ 5	23.77
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 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide?

The IUPAC name of 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide (CID 157128699) is 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide.

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

The canonical SMILES for 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide is CC(C)c1cccc(C(C)C)c1-n1cnnc1-c1[c-]cc2ncoc2c1.Cc1cc(-c2ccccc2)cc(C)c1-n1cnnc1-c1[c-]cc2ncoc2c1.Cc1cc(C)c(-n2cnnc2-c2[c-]cc3ncoc3c2)c(C)c1.Cc1cccc(C)c1-n1cnnc1-c1[c-]cc2ncoc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1cc2ncoc2cc1-c1nncn1-c1c(-c2ccccc2)cccc1-c1ccccc1.

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

The InChIKey is OAQQDRHXEQUOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N4O.C23H17N4O.C21H21N4O.C18H15N4O.C17H13N4O.5Ir/c1-3-8-19(9-4-1)22-12-7-13-23(20-10-5-2-6-11-20)26(22)31-17-29-30-27(31)21-14-15-24-25(16-21)32-18-28-24;1-15-10-19(17-6-4-3-5-7-17)11-16(2)22(15)27-13-25-26-23(27)18-8-9-20-21(12-18)28-14-24-20;1-13(2)16-6-5-7-17(14(3)4)20(16)25-11-23-24-21(25)15-8-9-18-19(10-15)26-12-22-18;1-11-6-12(2)17(13(3)7-11)22-9-20-21-18(22)14-4-5-15-16(8-14)23-10-19-15;1-11-4-3-5-12(2)16(11)21-9-19-20-17(21)13-6-7-14-15(8-13)22-10-18-14;;;;;/h1-13,15-18H;3-7,9-14H,1-2H3;5-7,9-14H,1-4H3;5-10H,1-3H3;3-5,7-10H,1-2H3;;;;;/q5*-1;;;;;.

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

6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide has a molecular weight of 2678.05 g/mol, XLogP of 23.77, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;6-[4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide;pentakis(iridium);6-[4-(2,4,6-trimethylphenyl)-1,2,4-triazol-3-yl]-5H-1,3-benzoxazol-5-ide is sourced from PubChem (CID 157128699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).