About azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium
azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium (PubChem CID 58388447) has the molecular formula C22H26F2IrN3O2-5
and a molecular weight of 594.68 g/mol. Its IUPAC name is azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium.
Molecular Properties
| Compound Name | azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium |
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| PubChem CID | 58388447 |
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| Molecular Formula | C22H26F2IrN3O2-5 |
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| Molecular Weight | 594.68 g/mol |
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| Exact Mass | 595.16 |
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| IUPAC Name | azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium |
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| SMILES | O=C(OCC1CC2C=CC1C2)c1c(F)c[c-]c(-c2ccccn2)c1F.[CH3-].[CH3-].[Ir].[NH2-].[NH2-] |
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| InChI | InChI=1S/C20H16F2NO2.2CH3.Ir.2H2N/c21-16-7-6-15(17-3-1-2-8-23-17)19(22)18(16)20(24)25-11-14-10-12-4-5-13(14)9-12;;;;;/h1-5,7-8,12-14H,9-11H2;2*1H3;;2*1H2/q3*-1;;2*-1 |
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| InChIKey | FTQHZZOHDAELGQ-UHFFFAOYSA-N |
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| XLogP | 6.53 |
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| TPSA | 106.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 594.68 |
| LogP ≤ 5 | 6.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium?
The IUPAC name of azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium (CID 58388447) is azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium.
What is the SMILES notation for azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium?
The canonical SMILES for azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium is O=C(OCC1CC2C=CC1C2)c1c(F)c[c-]c(-c2ccccn2)c1F.[CH3-].[CH3-].[Ir].[NH2-].[NH2-].
What is the InChIKey of azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium?
The InChIKey is FTQHZZOHDAELGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2NO2.2CH3.Ir.2H2N/c21-16-7-6-15(17-3-1-2-8-23-17)19(22)18(16)20(24)25-11-14-10-12-4-5-13(14)9-12;;;;;/h1-5,7-8,12-14H,9-11H2;2*1H3;;2*1H2/q3*-1;;2*-1.
What are the key properties of azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium?
azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium has a molecular weight of 594.68 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azanide;2-bicyclo[2.2.1]hept-5-enylmethyl 2,6-difluoro-3-pyridin-2-ylbenzene-4-ide-1-carboxylate;carbanide;iridium is sourced from PubChem (CID 58388447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).