Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
C86H56F6Ir3N19S3-3 — CID 158864873
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
SMILESC[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1
InChIInChI=1S/3C19H10N3S.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-6-17-13(4-1)14-10-12(7-8-18(14)23-17)16-11-21-15-5-3-9-20-19(15)22-16;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;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-6,8-11H;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;
InChIKeyQZKZTEXCRMVFFZ-UHFFFAOYSA-N
MW2142.37 g/mol
LogP17.90
Rot. Bonds6
About Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (PubChem CID 158864873) has the molecular formula C86H56F6Ir3N19S3-3 and a molecular weight of 2142.37 g/mol. Its IUPAC name is tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.
Molecular Properties
| Compound Name | Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium |
|---|---|
| PubChem CID | 158864873 |
| Molecular Formula | C86H56F6Ir3N19S3-3 |
| Molecular Weight | 2142.37 g/mol |
| Exact Mass | 2143.29 |
| IUPAC Name | tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium |
| SMILES | C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1 |
| InChI | InChI=1S/3C19H10N3S.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-6-17-13(4-1)14-10-12(7-8-18(14)23-17)16-11-21-15-5-3-9-20-19(15)22-16;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;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-6,8-11H;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;; |
| InChIKey | QZKZTEXCRMVFFZ-UHFFFAOYSA-N |
| XLogP | 17.90 |
| TPSA | 221.51 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 117 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2142.37 |
| LogP ≤ 5 | 17.90 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 16 |
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 Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
The IUPAC name of Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium (CID 158864873) is tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium.
What is the SMILES notation for Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
The canonical SMILES for Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is C[n+]1ccccc1-c1cc(C(F)(F)F)n[n-]1.C[n+]1ccccc1-c1nc(C(F)(F)F)n[n-]1.Cc1cc(-c2cccc[n+]2C)[n-]n1.[Ir].[Ir].[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.[c-]1cc2sc3ccccc3c2cc1-c1cnc2cccnc2n1.
What is the InChIKey of Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
The InChIKey is QZKZTEXCRMVFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H10N3S.C10H8F3N3.C10H11N3.C9H7F3N4.3Ir/c3*1-2-6-17-13(4-1)14-10-12(7-8-18(14)23-17)16-11-21-15-5-3-9-20-19(15)22-16;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;1-16-5-3-2-4-6(16)7-13-8(15-14-7)9(10,11)12;;;/h3*1-6,8-11H;2-6H,1H3;3-7H,1-2H3;2-5H,1H3;;;/q3*-1;;;;;;.
What are the key properties of Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium?
Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium has a molecular weight of 2142.37 g/mol, XLogP of 17.90, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for Tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium is sourced from PubChem (CID 158864873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158864873 — identifiers, structure, computed properties (public domain)
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