About tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine
tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine (PubChem CID 157415772) has the molecular formula C110H79Ir4N11-8
and a molecular weight of 2323.79 g/mol. Its IUPAC name is tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine.
Molecular Properties
| Compound Name | tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine |
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| PubChem CID | 157415772 |
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| Molecular Formula | C110H79Ir4N11-8 |
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| Molecular Weight | 2323.79 g/mol |
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| Exact Mass | 2325.51 |
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| IUPAC Name | tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine |
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| SMILES | Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccn2)cc1-c1ccccn1.[c-]1ccc(-c2ncccn2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1 |
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| InChI | InChI=1S/2C17H12N.C16H11N2.C15H10N3.C12H10N.3C11H8N.4Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-8-16-14(7-1)12-5-3-6-13(11-12)15-17-9-4-10-18-15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-9,11-13H;1-6,8-12H;1-4,6-11H;2-7,9H,1H3;3*1-6,8-9H;;;;/q8*-1;;;; |
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| InChIKey | KGMMRZFXEWLYIP-UHFFFAOYSA-N |
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| XLogP | 25.54 |
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| TPSA | 141.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 125 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 2323.79 |
| LogP ≤ 5 | 25.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 11 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Analyze tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine with MolForge
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Frequently Asked Questions
What is the IUPAC name of tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
The IUPAC name of tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine (CID 157415772) is tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine.
What is the SMILES notation for tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
The canonical SMILES for tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine is Cc1cccc(-c2[c-]cccc2)n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccc(-c2ccccn2)cc1-c1ccccn1.[c-]1ccc(-c2ncccn2)cc1-c1ccccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1cc(-c2ccccc2)ccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
The InChIKey is KGMMRZFXEWLYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H12N.C16H11N2.C15H10N3.C12H10N.3C11H8N.4Ir/c2*1-3-7-14(8-4-1)16-11-12-18-17(13-16)15-9-5-2-6-10-15;1-3-10-17-15(8-1)13-6-5-7-14(12-13)16-9-2-4-11-18-16;1-2-8-16-14(7-1)12-5-3-6-13(11-12)15-17-9-4-10-18-15;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;;;;/h2*1-9,11-13H;1-6,8-12H;1-4,6-11H;2-7,9H,1H3;3*1-6,8-9H;;;;/q8*-1;;;;.
What are the key properties of tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine?
tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine has a molecular weight of 2323.79 g/mol, XLogP of 25.54, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(iridium);2-methyl-6-phenylpyridine;bis(4-phenyl-2-phenylpyridine);tris(2-phenylpyridine);2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyridine;2-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrimidine is sourced from PubChem (CID 157415772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).