5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide

C100H85Ir5N26O3S-5 — CID 158409664

About 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide

5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide (PubChem CID 158409664) has the molecular formula C100H85Ir5N26O3S-5 and a molecular weight of 2692.11 g/mol. Its IUPAC name is 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide.

Molecular Properties

• Compound Name: 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide
• PubChem CID: 158409664
• Molecular Formula: C100H85Ir5N26O3S-5
• Molecular Weight: 2692.11 g/mol
• Exact Mass: 2694.52
• IUPAC Name: 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide
• SMILES: Cc1nc2cc(-c3nnc(C)n3-c3c(C(C)C)cccc3C(C)C)[c-]cc2s1.Cc1nc2cc(-c3nncn3-c3c(C)cccc3C)[c-]nc2o1.Cc1nc2n[c-]c(-c3nncn3-c3c(-c4ccccc4)cccc3-c3ccccc3)nc2n1C.Cc1nc2nc(-c3nncn3-c3c(C)cc(-c4ccccc4)cc3C)[c-]cc2o1.Cc1nc2nc(-c3nncn3C)[c-]cc2o1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C27H20N7.C23H18N5O.C23H25N4S.C17H14N5O.C10H8N5O.5Ir/c1-18-30-25-27(33(18)2)31-23(16-28-25)26-32-29-17-34(26)24-21(19-10-5-3-6-11-19)14-9-15-22(24)20-12-7-4-8-13-20;1-14-11-18(17-7-5-4-6-8-17)12-15(2)21(14)28-13-24-27-23(28)19-9-10-20-22(26-19)25-16(3)29-20;1-13(2)18-8-7-9-19(14(3)4)22(18)27-15(5)25-26-23(27)17-10-11-21-20(12-17)24-16(6)28-21;1-10-5-4-6-11(2)15(10)22-9-19-21-16(22)13-7-14-17(18-8-13)23-12(3)20-14;1-6-12-9-8(16-6)4-3-7(13-9)10-14-11-5-15(10)2;;;;;/h3-15,17H,1-2H3;4-8,10-13H,1-3H3;7-9,11-14H,1-6H3;4-7,9H,1-3H3;4-5H,1-2H3;;;;;/q5*-1
• InChIKey: KOHXQNSHTFOGLX-UHFFFAOYSA-N
• XLogP: 20.43
• TPSA: 326.80 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 14
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2692.11
LogP ≤ 5	20.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide?

The IUPAC name of 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide (CID 158409664) is 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide.

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

The canonical SMILES for 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide is Cc1nc2cc(-c3nnc(C)n3-c3c(C(C)C)cccc3C(C)C)[c-]cc2s1.Cc1nc2cc(-c3nncn3-c3c(C)cccc3C)[c-]nc2o1.Cc1nc2n[c-]c(-c3nncn3-c3c(-c4ccccc4)cccc3-c3ccccc3)nc2n1C.Cc1nc2nc(-c3nncn3-c3c(C)cc(-c4ccccc4)cc3C)[c-]cc2o1.Cc1nc2nc(-c3nncn3C)[c-]cc2o1.[Ir].[Ir].[Ir].[Ir].[Ir].

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

The InChIKey is KOHXQNSHTFOGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N7.C23H18N5O.C23H25N4S.C17H14N5O.C10H8N5O.5Ir/c1-18-30-25-27(33(18)2)31-23(16-28-25)26-32-29-17-34(26)24-21(19-10-5-3-6-11-19)14-9-15-22(24)20-12-7-4-8-13-20;1-14-11-18(17-7-5-4-6-8-17)12-15(2)21(14)28-13-24-27-23(28)19-9-10-20-22(26-19)25-16(3)29-20;1-13(2)18-8-7-9-19(14(3)4)22(18)27-15(5)25-26-23(27)17-10-11-21-20(12-17)24-16(6)28-21;1-10-5-4-6-11(2)15(10)22-9-19-21-16(22)13-7-14-17(18-8-13)23-12(3)20-14;1-6-12-9-8(16-6)4-3-7(13-9)10-14-11-5-15(10)2;;;;;/h3-15,17H,1-2H3;4-8,10-13H,1-3H3;7-9,11-14H,1-6H3;4-7,9H,1-3H3;4-5H,1-2H3;;;;;/q5*-1;;;;;.

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

5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide has a molecular weight of 2692.11 g/mol, XLogP of 20.43, 14 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,6-dimethyl-4-phenylphenyl)-1,2,4-triazol-3-yl]-2-methyl-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide;6-[4-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;5-[4-(2,6-diphenylphenyl)-1,2,4-triazol-3-yl]-2,3-dimethyl-6H-imidazo[4,5-b]pyrazin-6-ide;5-[4-[2,6-di(propan-2-yl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-methyl-6H-1,3-benzothiazol-6-ide;pentakis(iridium);2-methyl-5-(4-methyl-1,2,4-triazol-3-yl)-6H-[1,3]oxazolo[4,5-b]pyridin-6-ide is sourced from PubChem (CID 158409664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).