About 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol
1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol (PubChem CID 171730744) has the molecular formula C32H28IrN3O-
and a molecular weight of 662.81 g/mol. Its IUPAC name is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol.
Molecular Properties
| Compound Name | 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol |
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| PubChem CID | 171730744 |
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| Molecular Formula | C32H28IrN3O- |
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| Molecular Weight | 662.81 g/mol |
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| Exact Mass | 663.19 |
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| IUPAC Name | 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol |
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| SMILES | Cc1[c-]c(-c2nccc3cc(C)c4ccccc4c23)cc(C)c1.Cn1ccnc1-c1ccccc1O.[Ir] |
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| InChI | InChI=1S/C22H18N.C10H10N2O.Ir/c1-14-10-15(2)12-18(11-14)22-21-17(8-9-23-22)13-16(3)19-6-4-5-7-20(19)21;1-12-7-6-11-10(12)8-4-2-3-5-9(8)13;/h4-11,13H,1-3H3;2-7,13H,1H3;/q-1;; |
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| InChIKey | DIQFUZKGSMCRDI-UHFFFAOYSA-N |
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| XLogP | 7.57 |
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| TPSA | 50.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.81 |
| LogP ≤ 5 | 7.57 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?
The IUPAC name of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol (CID 171730744) is 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol.
What is the SMILES notation for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?
The canonical SMILES for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol is Cc1[c-]c(-c2nccc3cc(C)c4ccccc4c23)cc(C)c1.Cn1ccnc1-c1ccccc1O.[Ir].
What is the InChIKey of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?
The InChIKey is DIQFUZKGSMCRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N.C10H10N2O.Ir/c1-14-10-15(2)12-18(11-14)22-21-17(8-9-23-22)13-16(3)19-6-4-5-7-20(19)21;1-12-7-6-11-10(12)8-4-2-3-5-9(8)13;/h4-11,13H,1-3H3;2-7,13H,1H3;/q-1;;.
What are the key properties of 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol?
1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol has a molecular weight of 662.81 g/mol, XLogP of 7.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylbenzene-6-id-1-yl)-6-methylbenzo[h]isoquinoline;iridium;2-(1-methylimidazol-2-yl)phenol is sourced from PubChem (CID 171730744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).