About 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2891519) has the molecular formula C29H20F3NO2
and a molecular weight of 471.48 g/mol. Its IUPAC name is 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
Molecular Properties
| Compound Name | 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
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| PubChem CID | 2891519 |
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| Molecular Formula | C29H20F3NO2 |
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| Molecular Weight | 471.48 g/mol |
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| Exact Mass | 471.14 |
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| IUPAC Name | 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione |
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| SMILES | O=C1C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)N1c1cccc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C29H20F3NO2/c30-29(31,32)19-12-7-13-20(16-19)33-27(34)25-21-14-15-22(26(25)28(33)35)24(21)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,21-22,25-26H |
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| InChIKey | ARDUKWUXPGGMNO-UHFFFAOYSA-N |
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| XLogP | 6.13 |
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| TPSA | 37.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 471.48 |
| LogP ≤ 5 | 6.13 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2891519) is 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1C2C3C=CC(C3=C(c3ccccc3)c3ccccc3)C2C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ARDUKWUXPGGMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3NO2/c30-29(31,32)19-12-7-13-20(16-19)33-27(34)25-21-14-15-22(26(25)28(33)35)24(21)23(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-16,21-22,25-26H.
What are the key properties of 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 471.48 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzhydrylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2891519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).