About iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate
iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate (PubChem CID 160981659) has the molecular formula C62H53F3Ir2N10O5S-
and a molecular weight of 1494.68 g/mol. Its IUPAC name is iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate.
Molecular Properties
| Compound Name | iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate |
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| PubChem CID | 160981659 |
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| Molecular Formula | C62H53F3Ir2N10O5S- |
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| Molecular Weight | 1494.68 g/mol |
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| Exact Mass | 1495.33 |
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| IUPAC Name | iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate |
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| SMILES | CO.COC.Cc1ncncc1-[n+]1c(-c2[c-]cccc2)[n-]c2ccccc21.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1ncncc1-n1c(-c2ccccc2)nc2ccccc21.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/C18H14N4.C18H13N4.2C11H8N.C2H6O.CHF3O3S.CH4O.2Ir/c2*1-13-17(11-19-12-20-13)22-16-10-6-5-9-15(16)21-18(22)14-7-3-2-4-8-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-2;2-1(3,4)8(5,6)7;1-2;;/h2-12H,1H3;2-7,9-12H,1H3;2*1-6,8-9H;1-2H3;(H,5,6,7);2H,1H3;;/q;3*-1;;;;;+3/p-1/i1D3;;;;;;;; |
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| InChIKey | MTFRRBNOFRTQDP-SWCDWUKHSA-M |
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| XLogP | 11.45 |
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| TPSA | 199.80 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 83 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1494.68 |
| LogP ≤ 5 | 11.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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Analyze iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate with MolForge
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Frequently Asked Questions
What is the IUPAC name of iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate?
The IUPAC name of iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate (CID 160981659) is iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate.
What is the SMILES notation for iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate?
The canonical SMILES for iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate is CO.COC.Cc1ncncc1-[n+]1c(-c2[c-]cccc2)[n-]c2ccccc21.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1ncncc1-n1c(-c2ccccc2)nc2ccccc21.[Ir+3].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate?
The InChIKey is MTFRRBNOFRTQDP-SWCDWUKHSA-M. The full InChI is InChI=1S/C18H14N4.C18H13N4.2C11H8N.C2H6O.CHF3O3S.CH4O.2Ir/c2*1-13-17(11-19-12-20-13)22-16-10-6-5-9-15(16)21-18(22)14-7-3-2-4-8-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-2;2-1(3,4)8(5,6)7;1-2;;/h2-12H,1H3;2-7,9-12H,1H3;2*1-6,8-9H;1-2H3;(H,5,6,7);2H,1H3;;/q;3*-1;;;;;+3/p-1/i1D3;;;;;;;;.
What are the key properties of iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate?
iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate has a molecular weight of 1494.68 g/mol, XLogP of 11.45, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;iridium(3+);methanol;methoxymethane;1-(4-methylpyrimidin-5-yl)-2-phenylbenzimidazol-1-ium-3-ide;bis(2-phenylpyridine);2-phenyl-1-[4-(trideuteriomethyl)pyrimidin-5-yl]benzimidazole;trifluoromethanesulfonate is sourced from PubChem (CID 160981659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).