About 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (PubChem CID 59859393) has the molecular formula C35H22F4IrN2-2
and a molecular weight of 738.78 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.
Molecular Properties
| Compound Name | 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline |
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| PubChem CID | 59859393 |
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| Molecular Formula | C35H22F4IrN2-2 |
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| Molecular Weight | 738.78 g/mol |
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| Exact Mass | 739.14 |
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| IUPAC Name | 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline |
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| SMILES | CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.Fc1c[c-]c(-c2ccccn2)cc1.[Ir] |
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| InChI | InChI=1S/C24H15F3N.C11H7FN.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h2-9,11-14H,1H3;1-4,6-8H;/q2*-1; |
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| InChIKey | QRYKHZJBLUTZBA-UHFFFAOYSA-N |
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| XLogP | 9.24 |
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| TPSA | 25.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 738.78 |
| LogP ≤ 5 | 9.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
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 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline (CID 59859393) is 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is CC1(C(F)(F)F)c2ccccc2-c2c[c-]c(-c3ccc4ccccc4n3)cc21.Fc1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
The InChIKey is QRYKHZJBLUTZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F3N.C11H7FN.Ir/c1-23(24(25,26)27)19-8-4-3-7-17(19)18-12-10-16(14-20(18)23)22-13-11-15-6-2-5-9-21(15)28-22;12-10-6-4-9(5-7-10)11-3-1-2-8-13-11;/h2-9,11-14H,1H3;1-4,6-8H;/q2*-1;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline?
2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline has a molecular weight of 738.78 g/mol, XLogP of 9.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)pyridine;iridium;2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline is sourced from PubChem (CID 59859393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).