About 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (PubChem CID 166850325) has the molecular formula C44H24F6N2O
and a molecular weight of 710.68 g/mol. Its IUPAC name is 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.
Molecular Properties
| Compound Name | 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole |
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| PubChem CID | 166850325 |
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| Molecular Formula | C44H24F6N2O |
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| Molecular Weight | 710.68 g/mol |
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| Exact Mass | 710.18 |
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| IUPAC Name | 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole |
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| SMILES | FC(F)(F)c1cc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc(C(F)(F)F)c1 |
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| InChI | InChI=1S/C44H24F6N2O/c45-43(46,47)33-21-32(22-34(24-33)44(48,49)50)41-37-6-2-1-5-35(37)36-18-17-31(23-39(36)51-41)30-16-15-28-19-27(13-14-29(28)20-30)25-9-11-26(12-10-25)42-52-38-7-3-4-8-40(38)53-42/h1-24H |
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| InChIKey | RCLKVAWVFWBKRD-UHFFFAOYSA-N |
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| XLogP | 13.39 |
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| TPSA | 38.92 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 | 53 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 710.68 |
| LogP ≤ 5 | 13.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole (CID 166850325) is 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is FC(F)(F)c1cc(-c2nc3cc(-c4ccc5cc(-c6ccc(-c7nc8ccccc8o7)cc6)ccc5c4)ccc3c3ccccc23)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
The InChIKey is RCLKVAWVFWBKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24F6N2O/c45-43(46,47)33-21-32(22-34(24-33)44(48,49)50)41-37-6-2-1-5-35(37)36-18-17-31(23-39(36)51-41)30-16-15-28-19-27(13-14-29(28)20-30)25-9-11-26(12-10-25)42-52-38-7-3-4-8-40(38)53-42/h1-24H.
What are the key properties of 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole has a molecular weight of 710.68 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[6-[3,5-bis(trifluoromethyl)phenyl]phenanthridin-3-yl]naphthalen-2-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 166850325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).