About bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine)
bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine) (PubChem CID 157376251) has the molecular formula C49H38Ir2N4O5-2
and a molecular weight of 1147.30 g/mol. Its IUPAC name is bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine).
Molecular Properties
| Compound Name | bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine) |
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| PubChem CID | 157376251 |
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| Molecular Formula | C49H38Ir2N4O5-2 |
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| Molecular Weight | 1147.30 g/mol |
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| Exact Mass | 1148.21 |
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| IUPAC Name | bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine) |
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| SMILES | COc1cc[c-]c(-c2ccccn2)c1.COc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1cc2ccccc2cn1.Oc1ccccc1-c1nccc2ccccc12.[Ir].[Ir] |
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| InChI | InChI=1S/C15H11NO.2C12H10NO.C10H7NO2.2Ir/c17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;2*1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;;/h1-10,17H;2*2-4,6-9H,1H3;1-6H,(H,12,13);;/q;2*-1;;; |
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| InChIKey | OYQTWUMOGXBAGM-UHFFFAOYSA-N |
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| XLogP | 10.65 |
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| TPSA | 127.55 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1147.30 |
| LogP ≤ 5 | 10.65 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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 bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine)?
The IUPAC name of bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine) (CID 157376251) is bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine).
What is the SMILES notation for bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine)?
The canonical SMILES for bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine) is COc1cc[c-]c(-c2ccccn2)c1.COc1cc[c-]c(-c2ccccn2)c1.O=C(O)c1cc2ccccc2cn1.Oc1ccccc1-c1nccc2ccccc12.[Ir].[Ir].
What is the InChIKey of bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine)?
The InChIKey is OYQTWUMOGXBAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO.2C12H10NO.C10H7NO2.2Ir/c17-14-8-4-3-7-13(14)15-12-6-2-1-5-11(12)9-10-16-15;2*1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;;/h1-10,17H;2*2-4,6-9H,1H3;1-6H,(H,12,13);;/q;2*-1;;;.
What are the key properties of bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine)?
bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine) has a molecular weight of 1147.30 g/mol, XLogP of 10.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);isoquinoline-3-carboxylic acid;2-isoquinolin-1-ylphenol;bis(2-(3-methoxybenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 157376251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).