About iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine
iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (PubChem CID 163968666) has the molecular formula C36H22F6IrN3
and a molecular weight of 802.80 g/mol. Its IUPAC name is iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
Molecular Properties
| Compound Name | iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine |
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| PubChem CID | 163968666 |
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| Molecular Formula | C36H22F6IrN3 |
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| Molecular Weight | 802.80 g/mol |
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| Exact Mass | 803.13 |
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| IUPAC Name | iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine |
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| SMILES | Cc1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)ccc3C(F)(F)F)n2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir+3] |
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| InChI | InChI=1S/C24H15F3N2.C12H7F3N.Ir/c1-16-8-10-17(11-9-16)22-6-4-7-23(29-22)19-15-18(21-5-2-3-14-28-21)12-13-20(19)24(25,26)27;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h2-10,12-14H,1H3;1-4,6-8H;/q-2;-1;+3 |
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| InChIKey | GMLGWNFEUKAKBQ-UHFFFAOYSA-N |
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| XLogP | 9.97 |
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| TPSA | 38.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 802.80 |
| LogP ≤ 5 | 9.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine (CID 163968666) is iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is Cc1c[c-]c(-c2cccc(-c3[c-]c(-c4ccccn4)ccc3C(F)(F)F)n2)cc1.FC(F)(F)c1c[c-]c(-c2ccccn2)cc1.[Ir+3].
What is the InChIKey of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is GMLGWNFEUKAKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N2.C12H7F3N.Ir/c1-16-8-10-17(11-9-16)22-6-4-7-23(29-22)19-15-18(21-5-2-3-14-28-21)12-13-20(19)24(25,26)27;13-12(14,15)10-6-4-9(5-7-10)11-3-1-2-8-16-11;/h2-10,12-14H,1H3;1-4,6-8H;/q-2;-1;+3.
What are the key properties of iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine?
iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 802.80 g/mol, XLogP of 9.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(4-methylbenzene-6-id-1-yl)-6-[5-pyridin-2-yl-2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 163968666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).