5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide
C83H69FIr5N19O2S5-5 — CID 158638888
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cc3sc(C)nc3c2C)c(C)c1.Cc1cccc(C)c1-n1c(-c2[c-]nc3sc(F)nc3n2)nc2ccccc21.Cc1nc2cc(-c3ncc(C)n3-c3c(C(C)C)cccc3C(C)C)[c-]nc2o1.Cc1nc2cc(-c3nccs3)[c-]nc2s1.Cc1nc2nc(-c3ncco3)[c-]nc2s1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C23H25N4O.C21H20N3S.C20H13FN5S.C10H6N3S2.C9H5N4OS.5Ir/c1-13(2)18-8-7-9-19(14(3)4)21(18)27-15(5)11-24-22(27)17-10-20-23(25-12-17)28-16(6)26-20;1-12-10-13(2)20(14(3)11-12)24-9-8-22-21(24)17-6-7-18-19(15(17)4)23-16(5)25-18;1-11-6-5-7-12(2)16(11)26-15-9-4-3-8-13(15)24-18(26)14-10-22-19-17(23-14)25-20(21)27-19;1-6-13-8-4-7(5-12-10(8)15-6)9-11-2-3-14-9;1-5-12-7-9(15-5)11-4-6(13-7)8-10-2-3-14-8;;;;;/h7-11,13-14H,1-6H3;7-11H,1-5H3;3-9H,1-2H3;2-4H,1H3;2-3H,1H3;;;;;/q5*-1;;;;;
InChIKeyRQTKIHWNYNMKDL-UHFFFAOYSA-N
MW2505.01 g/mol
LogP20.64
Rot. Bonds10
About 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide
5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide (PubChem CID 158638888) has the molecular formula C83H69FIr5N19O2S5-5 and a molecular weight of 2505.01 g/mol. Its IUPAC name is 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide.
Molecular Properties
| Compound Name | 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide |
|---|---|
| PubChem CID | 158638888 |
| Molecular Formula | C83H69FIr5N19O2S5-5 |
| Molecular Weight | 2505.01 g/mol |
| Exact Mass | 2507.26 |
| IUPAC Name | 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide |
| SMILES | Cc1cc(C)c(-n2ccnc2-c2[c-]cc3sc(C)nc3c2C)c(C)c1.Cc1cccc(C)c1-n1c(-c2[c-]nc3sc(F)nc3n2)nc2ccccc21.Cc1nc2cc(-c3ncc(C)n3-c3c(C(C)C)cccc3C(C)C)[c-]nc2o1.Cc1nc2cc(-c3nccs3)[c-]nc2s1.Cc1nc2nc(-c3ncco3)[c-]nc2s1.[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/C23H25N4O.C21H20N3S.C20H13FN5S.C10H6N3S2.C9H5N4OS.5Ir/c1-13(2)18-8-7-9-19(14(3)4)21(18)27-15(5)11-24-22(27)17-10-20-23(25-12-17)28-16(6)26-20;1-12-10-13(2)20(14(3)11-12)24-9-8-22-21(24)17-6-7-18-19(15(17)4)23-16(5)25-18;1-11-6-5-7-12(2)16(11)26-15-9-4-3-8-13(15)24-18(26)14-10-22-19-17(23-14)25-20(21)27-19;1-6-13-8-4-7(5-12-10(8)15-6)9-11-2-3-14-9;1-5-12-7-9(15-5)11-4-6(13-7)8-10-2-3-14-8;;;;;/h7-11,13-14H,1-6H3;7-11H,1-5H3;3-9H,1-2H3;2-4H,1H3;2-3H,1H3;;;;;/q5*-1;;;;; |
| InChIKey | RQTKIHWNYNMKDL-UHFFFAOYSA-N |
| XLogP | 20.64 |
| TPSA | 247.31 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 115 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2505.01 |
| LogP ≤ 5 | 20.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 26 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide?
The IUPAC name of 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide (CID 158638888) is 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide.
What is the SMILES notation for 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide?
The canonical SMILES for 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide is Cc1cc(C)c(-n2ccnc2-c2[c-]cc3sc(C)nc3c2C)c(C)c1.Cc1cccc(C)c1-n1c(-c2[c-]nc3sc(F)nc3n2)nc2ccccc21.Cc1nc2cc(-c3ncc(C)n3-c3c(C(C)C)cccc3C(C)C)[c-]nc2o1.Cc1nc2cc(-c3nccs3)[c-]nc2s1.Cc1nc2nc(-c3ncco3)[c-]nc2s1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide?
The InChIKey is RQTKIHWNYNMKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N4O.C21H20N3S.C20H13FN5S.C10H6N3S2.C9H5N4OS.5Ir/c1-13(2)18-8-7-9-19(14(3)4)21(18)27-15(5)11-24-22(27)17-10-20-23(25-12-17)28-16(6)26-20;1-12-10-13(2)20(14(3)11-12)24-9-8-22-21(24)17-6-7-18-19(15(17)4)23-16(5)25-18;1-11-6-5-7-12(2)16(11)26-15-9-4-3-8-13(15)24-18(26)14-10-22-19-17(23-14)25-20(21)27-19;1-6-13-8-4-7(5-12-10(8)15-6)9-11-2-3-14-9;1-5-12-7-9(15-5)11-4-6(13-7)8-10-2-3-14-8;;;;;/h7-11,13-14H,1-6H3;7-11H,1-5H3;3-9H,1-2H3;2-4H,1H3;2-3H,1H3;;;;;/q5*-1;;;;;.
What are the key properties of 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide?
5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide has a molecular weight of 2505.01 g/mol, XLogP of 20.64, 10 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-fluoro-6H-[1,3]thiazolo[4,5-b]pyrazin-6-ide;2,4-dimethyl-5-[1-(2,4,6-trimethylphenyl)imidazol-2-yl]-6H-1,3-benzothiazol-6-ide;6-[1-[2,6-di(propan-2-yl)phenyl]-5-methylimidazol-2-yl]-2-methyl-5H-[1,3]oxazolo[5,4-b]pyridin-5-ide;pentakis(iridium);2-(2-methyl-6H-[1,3]thiazolo[4,5-b]pyrazin-6-id-5-yl)-1,3-oxazole;2-methyl-6-(1,3-thiazol-2-yl)-5H-[1,3]thiazolo[5,4-b]pyridin-5-ide is sourced from PubChem (CID 158638888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158638888 — identifiers, structure, computed properties (public domain)
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