About 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine
4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine (PubChem CID 153433096) has the molecular formula C33H29IrN3O-2
and a molecular weight of 678.85 g/mol. Its IUPAC name is 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine.
Molecular Properties
| Compound Name | 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine |
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| PubChem CID | 153433096 |
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| Molecular Formula | C33H29IrN3O-2 |
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| Molecular Weight | 678.85 g/mol |
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| Exact Mass | 679.21 |
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| IUPAC Name | 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine |
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| SMILES | [2H]C([2H])([2H])N1c2cc[c-]c(-c3cc(C)c(C)cn3)c2Oc2c1ccc(C)c2C.[Ir].[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/C22H21N2O.C11H8N.Ir/c1-13-9-10-20-21(16(13)4)25-22-17(7-6-8-19(22)24(20)5)18-11-14(2)15(3)12-23-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6,8-12H,1-5H3;1-6,8-9H;/q2*-1;/i5D3;; |
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| InChIKey | TVULNKMMSPMTFY-YLSPSJLGSA-N |
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| XLogP | 8.20 |
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| TPSA | 38.25 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 678.85 |
| LogP ≤ 5 | 8.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine?
The IUPAC name of 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine (CID 153433096) is 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine.
What is the SMILES notation for 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine?
The canonical SMILES for 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine is [2H]C([2H])([2H])N1c2cc[c-]c(-c3cc(C)c(C)cn3)c2Oc2c1ccc(C)c2C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine?
The InChIKey is TVULNKMMSPMTFY-YLSPSJLGSA-N. The full InChI is InChI=1S/C22H21N2O.C11H8N.Ir/c1-13-9-10-20-21(16(13)4)25-22-17(7-6-8-19(22)24(20)5)18-11-14(2)15(3)12-23-18;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h6,8-12H,1-5H3;1-6,8-9H;/q2*-1;/i5D3;;.
What are the key properties of 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine?
4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine has a molecular weight of 678.85 g/mol, XLogP of 8.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 153433096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).