About 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione
6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione (PubChem CID 155430011) has the molecular formula C43H23F3N4O2
and a molecular weight of 684.68 g/mol. Its IUPAC name is 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione.
Molecular Properties
| Compound Name | 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione |
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| PubChem CID | 155430011 |
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| Molecular Formula | C43H23F3N4O2 |
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| Molecular Weight | 684.68 g/mol |
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| Exact Mass | 684.18 |
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| IUPAC Name | 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione |
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| SMILES | O=C1C(=Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C(F)(F)F)ccc2N3c2cccc3cccnc23)C(=O)c2nccnc21 |
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| InChI | InChI=1S/C43H23F3N4O2/c44-43(45,46)26-15-17-35-33(23-26)42(30-11-3-1-9-27(30)28-10-2-4-12-31(28)42)32-22-24(21-29-40(51)38-39(41(29)52)49-20-19-48-38)14-16-34(32)50(35)36-13-5-7-25-8-6-18-47-37(25)36/h1-23H |
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| InChIKey | GDBFSKCCILLBJL-UHFFFAOYSA-N |
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| XLogP | 9.65 |
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| TPSA | 76.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 684.68 |
| LogP ≤ 5 | 9.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The IUPAC name of 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione (CID 155430011) is 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione.
What is the SMILES notation for 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The canonical SMILES for 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione is O=C1C(=Cc2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(C(F)(F)F)ccc2N3c2cccc3cccnc23)C(=O)c2nccnc21.
What is the InChIKey of 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
The InChIKey is GDBFSKCCILLBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23F3N4O2/c44-43(45,46)26-15-17-35-33(23-26)42(30-11-3-1-9-27(30)28-10-2-4-12-31(28)42)32-22-24(21-29-40(51)38-39(41(29)52)49-20-19-48-38)14-16-34(32)50(35)36-13-5-7-25-8-6-18-47-37(25)36/h1-23H.
What are the key properties of 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione?
6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione has a molecular weight of 684.68 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[10-quinolin-8-yl-7-(trifluoromethyl)spiro[acridine-9,9'-fluorene]-2-yl]methylidene]cyclopenta[b]pyrazine-5,7-dione is sourced from PubChem (CID 155430011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).