About 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 153433132) has the molecular formula C38H30IrN2O-2
and a molecular weight of 725.91 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
Molecular Properties
| Compound Name | 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine |
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| PubChem CID | 153433132 |
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| Molecular Formula | C38H30IrN2O-2 |
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| Molecular Weight | 725.91 g/mol |
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| Exact Mass | 726.22 |
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| IUPAC Name | 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine |
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| SMILES | CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccc(-c4ccccc4)cn3)c21.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)cc1.[Ir] |
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| InChI | InChI=1S/C26H20NO.C12H10N.Ir/c1-26(2)21-12-6-7-13-23(21)28-24-14-8-11-20(25(24)26)22-16-15-19(17-27-22)18-9-4-3-5-10-18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3-10,12-17H,1-2H3;2-7,9H,1H3;/q2*-1;/i;1D3; |
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| InChIKey | YYEZZAQFJPIEBZ-ICMJTWPQSA-N |
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| XLogP | 9.50 |
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| TPSA | 35.01 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 725.91 |
| LogP ≤ 5 | 9.50 |
| 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 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 153433132) is 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccc(-c4ccccc4)cn3)c21.[2H]C([2H])([2H])c1c[c-]c(-c2ccccn2)cc1.[Ir].
What is the InChIKey of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is YYEZZAQFJPIEBZ-ICMJTWPQSA-N. The full InChI is InChI=1S/C26H20NO.C12H10N.Ir/c1-26(2)21-12-6-7-13-23(21)28-24-14-8-11-20(25(24)26)22-16-15-19(17-27-22)18-9-4-3-5-10-18;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;/h3-10,12-17H,1-2H3;2-7,9H,1H3;/q2*-1;/i;1D3;.
What are the key properties of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 725.91 g/mol, XLogP of 9.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 153433132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).