About 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile
6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile (PubChem CID 118912743) has the molecular formula C44H28FN5O
and a molecular weight of 661.74 g/mol. Its IUPAC name is 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile.
Molecular Properties
| Compound Name | 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile |
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| PubChem CID | 118912743 |
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| Molecular Formula | C44H28FN5O |
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| Molecular Weight | 661.74 g/mol |
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| Exact Mass | 661.23 |
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| IUPAC Name | 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile |
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| SMILES | CC1(C)c2ccccc2N(c2ccc3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c4nc(C#N)c(F)nc4c3c2)c2ccccc21 |
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| InChI | InChI=1S/C44H28FN5O/c1-44(2)32-11-3-5-13-35(32)49(36-14-6-4-12-33(36)44)27-19-21-28-30-23-26(50-37-15-7-9-17-39(37)51-40-18-10-8-16-38(40)50)20-22-29(30)41-42(31(28)24-27)48-43(45)34(25-46)47-41/h3-24H,1-2H3 |
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| InChIKey | WCRMDQSYONWEDK-UHFFFAOYSA-N |
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| XLogP | 11.63 |
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| TPSA | 65.28 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 | 51 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 661.74 |
| LogP ≤ 5 | 11.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile?
The IUPAC name of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile (CID 118912743) is 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile.
What is the SMILES notation for 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile?
The canonical SMILES for 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile is CC1(C)c2ccccc2N(c2ccc3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c4nc(C#N)c(F)nc4c3c2)c2ccccc21.
What is the InChIKey of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile?
The InChIKey is WCRMDQSYONWEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28FN5O/c1-44(2)32-11-3-5-13-35(32)49(36-14-6-4-12-33(36)44)27-19-21-28-30-23-26(50-37-15-7-9-17-39(37)51-40-18-10-8-16-38(40)50)20-22-29(30)41-42(31(28)24-27)48-43(45)34(25-46)47-41/h3-24H,1-2H3.
What are the key properties of 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile?
6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile has a molecular weight of 661.74 g/mol, XLogP of 11.63, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dimethylacridin-10-yl)-3-fluoro-10-phenoxazin-10-ylphenanthro[9,10-b]pyrazine-2-carbonitrile is sourced from PubChem (CID 118912743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).