2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)
C119H84F6Ir4N24O4-4 — CID 159616904
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)
SMILESC[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1
InChIInChI=1S/4C19H10N3O.C13H17N3.2C10H8F3N3.C10H11N3.4Ir/c4*1-2-7-17-12(4-1)13-5-3-6-14(18(13)23-17)15-8-9-16-19(22-15)21-11-10-20-16;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;2*1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;;;;/h4*1-5,7-11H;5-9H,1-4H3;2*2-6H,1H3;3-7H,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyWTXLTHVBBBMYEI-UHFFFAOYSA-N
MW2797.00 g/mol
LogP23.32
Rot. Bonds8
About 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)
2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) (PubChem CID 159616904) has the molecular formula C119H84F6Ir4N24O4-4 and a molecular weight of 2797.00 g/mol. Its IUPAC name is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium).
Molecular Properties
| Compound Name | 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) |
|---|---|
| PubChem CID | 159616904 |
| Molecular Formula | C119H84F6Ir4N24O4-4 |
| Molecular Weight | 2797.00 g/mol |
| Exact Mass | 2798.56 |
| IUPAC Name | 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) |
| SMILES | C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1 |
| InChI | InChI=1S/4C19H10N3O.C13H17N3.2C10H8F3N3.C10H11N3.4Ir/c4*1-2-7-17-12(4-1)13-5-3-6-14(18(13)23-17)15-8-9-16-19(22-15)21-11-10-20-16;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;2*1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;;;;/h4*1-5,7-11H;5-9H,1-4H3;2*2-6H,1H3;3-7H,1-2H3;;;;/q4*-1;;;;;;;; |
| InChIKey | WTXLTHVBBBMYEI-UHFFFAOYSA-N |
| XLogP | 23.32 |
| TPSA | 330.72 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 157 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2797.00 |
| LogP ≤ 5 | 23.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)?
The IUPAC name of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) (CID 159616904) is 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium).
What is the SMILES notation for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)?
The canonical SMILES for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) is C[n+]1ccccc1-c1cc(C(C)(C)C)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(oc3ccccc32)c1-c1ccc2nccnc2n1.
What is the InChIKey of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)?
The InChIKey is WTXLTHVBBBMYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H10N3O.C13H17N3.2C10H8F3N3.C10H11N3.4Ir/c4*1-2-7-17-12(4-1)13-5-3-6-14(18(13)23-17)15-8-9-16-19(22-15)21-11-10-20-16;1-13(2,3)12-9-10(14-15-12)11-7-5-6-8-16(11)4;2*1-16-5-3-2-4-8(16)7-6-9(15-14-7)10(11,12)13;1-8-7-9(12-11-8)10-5-3-4-6-13(10)2;;;;/h4*1-5,7-11H;5-9H,1-4H3;2*2-6H,1H3;3-7H,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium)?
2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) has a molecular weight of 2797.00 g/mol, XLogP of 23.32, 8 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tetrakis(6-(3H-dibenzofuran-3-id-4-yl)pyrido[2,3-b]pyrazine);tetrakis(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;bis(1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium) is sourced from PubChem (CID 159616904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 159616904 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.