3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile
C90H60ClF8N9O6 — CID 160733083
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile
SMILESCOc1ccc2c(C#N)c3ccc(C(F)(F)F)cc3nc2c1.COc1ccc2c(C#N)c3ccc(Cl)cc3nc2c1.COc1ccc2c(C#N)c3ccc(F)cc3nc2c1.COc1ccc2cc3ccc(C(F)(F)F)cc3nc2c1.COc1ccc2cc3ccc(C)cc3nc2c1.COc1ccc2cc3ccc(F)cc3nc2c1
InChIInChI=1S/C16H9F3N2O.C15H9ClN2O.C15H10F3NO.C15H9FN2O.C15H13NO.C14H10FNO/c1-22-10-3-5-12-13(8-20)11-4-2-9(16(17,18)19)6-14(11)21-15(12)7-10;1-19-10-3-5-12-13(8-17)11-4-2-9(16)6-14(11)18-15(12)7-10;1-20-12-5-3-10-6-9-2-4-11(15(16,17)18)7-13(9)19-14(10)8-12;1-19-10-3-5-12-13(8-17)11-4-2-9(16)6-14(11)18-15(12)7-10;1-10-3-4-11-8-12-5-6-13(17-2)9-15(12)16-14(11)7-10;1-17-12-5-3-10-6-9-2-4-11(15)7-13(9)16-14(10)8-12/h2-7H,1H3;2-7H,1H3;2-8H,1H3;2-7H,1H3;3-9H,1-2H3;2-8H,1H3
InChIKeyRUPDPCSKZSHXGA-UHFFFAOYSA-N
MW1550.96 g/mol
LogP23.27
Rot. Bonds6
About 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile
3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile (PubChem CID 160733083) has the molecular formula C90H60ClF8N9O6 and a molecular weight of 1550.96 g/mol. Its IUPAC name is 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile.
Molecular Properties
| Compound Name | 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile |
|---|---|
| PubChem CID | 160733083 |
| Molecular Formula | C90H60ClF8N9O6 |
| Molecular Weight | 1550.96 g/mol |
| Exact Mass | 1549.42 |
| IUPAC Name | 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile |
| SMILES | COc1ccc2c(C#N)c3ccc(C(F)(F)F)cc3nc2c1.COc1ccc2c(C#N)c3ccc(Cl)cc3nc2c1.COc1ccc2c(C#N)c3ccc(F)cc3nc2c1.COc1ccc2cc3ccc(C(F)(F)F)cc3nc2c1.COc1ccc2cc3ccc(C)cc3nc2c1.COc1ccc2cc3ccc(F)cc3nc2c1 |
| InChI | InChI=1S/C16H9F3N2O.C15H9ClN2O.C15H10F3NO.C15H9FN2O.C15H13NO.C14H10FNO/c1-22-10-3-5-12-13(8-20)11-4-2-9(16(17,18)19)6-14(11)21-15(12)7-10;1-19-10-3-5-12-13(8-17)11-4-2-9(16)6-14(11)18-15(12)7-10;1-20-12-5-3-10-6-9-2-4-11(15(16,17)18)7-13(9)19-14(10)8-12;1-19-10-3-5-12-13(8-17)11-4-2-9(16)6-14(11)18-15(12)7-10;1-10-3-4-11-8-12-5-6-13(17-2)9-15(12)16-14(11)7-10;1-17-12-5-3-10-6-9-2-4-11(15)7-13(9)16-14(10)8-12/h2-7H,1H3;2-7H,1H3;2-8H,1H3;2-7H,1H3;3-9H,1-2H3;2-8H,1H3 |
| InChIKey | RUPDPCSKZSHXGA-UHFFFAOYSA-N |
| XLogP | 23.27 |
| TPSA | 204.09 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | 6 |
| Heavy Atoms | 114 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1550.96 |
| LogP ≤ 5 | 23.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 15 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile?
The IUPAC name of 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile (CID 160733083) is 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile.
What is the SMILES notation for 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile?
The canonical SMILES for 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile is COc1ccc2c(C#N)c3ccc(C(F)(F)F)cc3nc2c1.COc1ccc2c(C#N)c3ccc(Cl)cc3nc2c1.COc1ccc2c(C#N)c3ccc(F)cc3nc2c1.COc1ccc2cc3ccc(C(F)(F)F)cc3nc2c1.COc1ccc2cc3ccc(C)cc3nc2c1.COc1ccc2cc3ccc(F)cc3nc2c1.
What is the InChIKey of 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile?
The InChIKey is RUPDPCSKZSHXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9F3N2O.C15H9ClN2O.C15H10F3NO.C15H9FN2O.C15H13NO.C14H10FNO/c1-22-10-3-5-12-13(8-20)11-4-2-9(16(17,18)19)6-14(11)21-15(12)7-10;1-19-10-3-5-12-13(8-17)11-4-2-9(16)6-14(11)18-15(12)7-10;1-20-12-5-3-10-6-9-2-4-11(15(16,17)18)7-13(9)19-14(10)8-12;1-19-10-3-5-12-13(8-17)11-4-2-9(16)6-14(11)18-15(12)7-10;1-10-3-4-11-8-12-5-6-13(17-2)9-15(12)16-14(11)7-10;1-17-12-5-3-10-6-9-2-4-11(15)7-13(9)16-14(10)8-12/h2-7H,1H3;2-7H,1H3;2-8H,1H3;2-7H,1H3;3-9H,1-2H3;2-8H,1H3.
What are the key properties of 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile?
3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile has a molecular weight of 1550.96 g/mol, XLogP of 23.27, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methoxyacridine-9-carbonitrile;3-fluoro-6-methoxyacridine;3-fluoro-6-methoxyacridine-9-carbonitrile;3-methoxy-6-methylacridine;3-methoxy-6-(trifluoromethyl)acridine;3-methoxy-6-(trifluoromethyl)acridine-9-carbonitrile is sourced from PubChem (CID 160733083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160733083 — identifiers, structure, computed properties (public domain)
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