6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide

C83H68F2Ir5N21O3S-5 — CID 158651883

About 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide

6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide (PubChem CID 158651883) has the molecular formula C83H68F2Ir5N21O3S-5 and a molecular weight of 2438.75 g/mol. Its IUPAC name is 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide.

Molecular Properties

• Compound Name: 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide
• PubChem CID: 158651883
• Molecular Formula: C83H68F2Ir5N21O3S-5
• Molecular Weight: 2438.75 g/mol
• Exact Mass: 2441.37
• IUPAC Name: 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide
• SMILES: CC(C)n1cnnc1-c1[c-]cc2oc(-c3ccccc3)nc2c1.Cc1cc(C(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]cc2nc(C)n(C)c2c1.Cc1nc2c[c-]c(-c3nncn3-c3ccccc3)cc2o1.Cc1nc2cc(-c3nncn3-c3c(F)cccc3F)[c-]cc2s1.Cn1cnnc1-c1[c-]cc2ocnc2c1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C23H26N5.C18H15N4O.C16H9F2N4S.C16H11N4O.C10H7N4O.5Ir/c1-14-10-18(23(4,5)6)11-15(2)21(14)28-13-24-26-22(28)17-8-9-19-20(12-17)27(7)16(3)25-19;1-12(2)22-11-19-21-17(22)14-8-9-16-15(10-14)20-18(23-16)13-6-4-3-5-7-13;1-9-20-13-7-10(5-6-14(13)23-9)16-21-19-8-22(16)15-11(17)3-2-4-12(15)18;1-11-18-14-8-7-12(9-15(14)21-11)16-19-17-10-20(16)13-5-3-2-4-6-13;1-14-5-12-13-10(14)7-2-3-9-8(4-7)11-6-15-9;;;;;/h9-13H,1-7H3;3-7,9-12H,1-2H3;2-4,6-8H,1H3;2-6,8-10H,1H3;3-6H,1H3;;;;;/q5*-1
• InChIKey: NNIVGQFINJCUOK-UHFFFAOYSA-N
• XLogP: 17.50
• TPSA: 262.35 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 10
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2438.75
LogP ≤ 5	17.50
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-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide?

The IUPAC name of 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide (CID 158651883) is 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide.

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

The canonical SMILES for 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide is CC(C)n1cnnc1-c1[c-]cc2oc(-c3ccccc3)nc2c1.Cc1cc(C(C)(C)C)cc(C)c1-n1cnnc1-c1[c-]cc2nc(C)n(C)c2c1.Cc1nc2c[c-]c(-c3nncn3-c3ccccc3)cc2o1.Cc1nc2cc(-c3nncn3-c3c(F)cccc3F)[c-]cc2s1.Cn1cnnc1-c1[c-]cc2ocnc2c1.[Ir].[Ir].[Ir].[Ir].[Ir].

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

The InChIKey is NNIVGQFINJCUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N5.C18H15N4O.C16H9F2N4S.C16H11N4O.C10H7N4O.5Ir/c1-14-10-18(23(4,5)6)11-15(2)21(14)28-13-24-26-22(28)17-8-9-19-20(12-17)27(7)16(3)25-19;1-12(2)22-11-19-21-17(22)14-8-9-16-15(10-14)20-18(23-16)13-6-4-3-5-7-13;1-9-20-13-7-10(5-6-14(13)23-9)16-21-19-8-22(16)15-11(17)3-2-4-12(15)18;1-11-18-14-8-7-12(9-15(14)21-11)16-19-17-10-20(16)13-5-3-2-4-6-13;1-14-5-12-13-10(14)7-2-3-9-8(4-7)11-6-15-9;;;;;/h9-13H,1-7H3;3-7,9-12H,1-2H3;2-4,6-8H,1H3;2-6,8-10H,1H3;3-6H,1H3;;;;;/q5*-1;;;;;.

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

6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide has a molecular weight of 2438.75 g/mol, XLogP of 17.50, 10 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-tert-butyl-2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-1,2-dimethyl-5H-benzimidazol-5-ide;5-[4-(2,6-difluorophenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-6-(4-phenyl-1,2,4-triazol-3-yl)-5H-1,3-benzoxazol-5-ide;5-(4-methyl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide;2-phenyl-5-(4-propan-2-yl-1,2,4-triazol-3-yl)-6H-1,3-benzoxazol-6-ide is sourced from PubChem (CID 158651883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).