Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
C135H126F24Ir5N26O3-10 — CID 159988850
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
SMILESCC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1-c1c(C(C)C)cccc1C(C)C.Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1-c1c(C(C)C)cccc1C(C)C.Cc1cc[c-]c(-c2nccn2C)c1.Cc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/2C23H24F3N2O.3C13H13F3N3.C11H8F3N2O.2C11H11N2.C9H5F3N3.C8H4F3N4.5Ir/c2*1-14(2)18-7-6-8-19(15(3)4)21(18)28-12-11-27-22(28)20-10-9-17(13-16(20)5)29-23(24,25)26;3*1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;1-16-7-6-15-10(16)8-2-4-9(5-3-8)17-11(12,13)14;1-9-4-3-5-10(8-9)11-12-6-7-13(11)2;1-9-5-3-4-6-10(9)11-12-7-8-13(11)2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*6-9,11-15H,1-5H3;3*4-7H,1-3H3;2,4-7H,1H3;3-4,6-8H,1-2H3;3-5,7-8H,1-2H3;1-5H;1-4H;;;;;/q10*-1;;;;;
InChIKeyRGHJTGFEFONING-UHFFFAOYSA-N
MW3577.71 g/mol
LogP34.64
Rot. Bonds19
About Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine
Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (PubChem CID 159988850) has the molecular formula C135H126F24Ir5N26O3-10 and a molecular weight of 3577.71 g/mol. Its IUPAC name is tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
Molecular Properties
| Compound Name | Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine |
|---|---|
| PubChem CID | 159988850 |
| Molecular Formula | C135H126F24Ir5N26O3-10 |
| Molecular Weight | 3577.71 g/mol |
| Exact Mass | 3579.83 |
| IUPAC Name | tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine |
| SMILES | CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1-c1c(C(C)C)cccc1C(C)C.Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1-c1c(C(C)C)cccc1C(C)C.Cc1cc[c-]c(-c2nccn2C)c1.Cc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Ir] |
| InChI | InChI=1S/2C23H24F3N2O.3C13H13F3N3.C11H8F3N2O.2C11H11N2.C9H5F3N3.C8H4F3N4.5Ir/c2*1-14(2)18-7-6-8-19(15(3)4)21(18)28-12-11-27-22(28)20-10-9-17(13-16(20)5)29-23(24,25)26;3*1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;1-16-7-6-15-10(16)8-2-4-9(5-3-8)17-11(12,13)14;1-9-4-3-5-10(8-9)11-12-6-7-13(11)2;1-9-5-3-4-6-10(9)11-12-7-8-13(11)2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*6-9,11-15H,1-5H3;3*4-7H,1-3H3;2,4-7H,1H3;3-4,6-8H,1-2H3;3-5,7-8H,1-2H3;1-5H;1-4H;;;;;/q10*-1;;;;; |
| InChIKey | RGHJTGFEFONING-UHFFFAOYSA-N |
| XLogP | 34.64 |
| TPSA | 329.08 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 193 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3577.71 |
| LogP ≤ 5 | 34.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The IUPAC name of Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine (CID 159988850) is tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine.
What is the SMILES notation for Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The canonical SMILES for Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.CC(C)(C)c1ccnc(-c2cc(C(F)(F)F)n[n-]2)c1.Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1-c1c(C(C)C)cccc1C(C)C.Cc1cc(OC(F)(F)F)c[c-]c1-c1nccn1-c1c(C(C)C)cccc1C(C)C.Cc1cc[c-]c(-c2nccn2C)c1.Cc1ccc[c-]c1-c1nccn1C.Cn1ccnc1-c1[c-]cc(OC(F)(F)F)cc1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
The InChIKey is RGHJTGFEFONING-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H24F3N2O.3C13H13F3N3.C11H8F3N2O.2C11H11N2.C9H5F3N3.C8H4F3N4.5Ir/c2*1-14(2)18-7-6-8-19(15(3)4)21(18)28-12-11-27-22(28)20-10-9-17(13-16(20)5)29-23(24,25)26;3*1-12(2,3)8-4-5-17-9(6-8)10-7-11(19-18-10)13(14,15)16;1-16-7-6-15-10(16)8-2-4-9(5-3-8)17-11(12,13)14;1-9-4-3-5-10(8-9)11-12-6-7-13(11)2;1-9-5-3-4-6-10(9)11-12-7-8-13(11)2;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;;;;;/h2*6-9,11-15H,1-5H3;3*4-7H,1-3H3;2,4-7H,1H3;3-4,6-8H,1-2H3;3-5,7-8H,1-2H3;1-5H;1-4H;;;;;/q10*-1;;;;;.
What are the key properties of Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine?
Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine has a molecular weight of 3577.71 g/mol, XLogP of 34.64, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for Tris(4-tert-butyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine);bis(1-[2,6-di(propan-2-yl)phenyl]-2-[2-methyl-4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole);pentakis(iridium);1-methyl-2-(2-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-methylbenzene-6-id-1-yl)imidazole;1-methyl-2-[4-(trifluoromethoxy)benzene-6-id-1-yl]imidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine;2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine is sourced from PubChem (CID 159988850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159988850 — identifiers, structure, computed properties (public domain)
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