About 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol
4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol (PubChem CID 171730685) has the molecular formula C35H27FIrN3O-
and a molecular weight of 716.84 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol.
Molecular Properties
| Compound Name | 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol |
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| PubChem CID | 171730685 |
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| Molecular Formula | C35H27FIrN3O- |
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| Molecular Weight | 716.84 g/mol |
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| Exact Mass | 717.18 |
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| IUPAC Name | 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol |
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| SMILES | Cc1[c-]c(-c2nccc3c2ccc2cc(F)ccc23)cc(C)c1.Cn1c(-c2ccccc2O)nc2ccccc21.[Ir] |
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| InChI | InChI=1S/C21H15FN.C14H12N2O.Ir/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22)4-6-18(15)19(20)7-8-23-21;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-10,12H,1-2H3;2-9,17H,1H3;/q-1;; |
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| InChIKey | NZJTZBGHSOMKLX-UHFFFAOYSA-N |
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| XLogP | 8.55 |
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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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 716.84 |
| LogP ≤ 5 | 8.55 |
| 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 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol (CID 171730685) is 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol is Cc1[c-]c(-c2nccc3c2ccc2cc(F)ccc23)cc(C)c1.Cn1c(-c2ccccc2O)nc2ccccc21.[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?
The InChIKey is NZJTZBGHSOMKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN.C14H12N2O.Ir/c1-13-9-14(2)11-16(10-13)21-20-5-3-15-12-17(22)4-6-18(15)19(20)7-8-23-21;1-16-12-8-4-3-7-11(12)15-14(16)10-6-2-5-9-13(10)17;/h3-10,12H,1-2H3;2-9,17H,1H3;/q-1;;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol?
4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol has a molecular weight of 716.84 g/mol, XLogP of 8.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[f]isoquinoline;iridium;2-(1-methylbenzimidazol-2-yl)phenol is sourced from PubChem (CID 171730685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).