About 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline
5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline (PubChem CID 87277147) has the molecular formula C62H38FN7
and a molecular weight of 900.03 g/mol. Its IUPAC name is 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline.
Molecular Properties
| Compound Name | 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline |
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| PubChem CID | 87277147 |
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| Molecular Formula | C62H38FN7 |
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| Molecular Weight | 900.03 g/mol |
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| Exact Mass | 899.32 |
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| IUPAC Name | 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline |
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| SMILES | Fc1c2cccc(-c3cc4ccccc4c4ccccc34)c2nc2nc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)n12 |
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| InChI | InChI=1S/C62H38FN7/c63-59-50-25-15-24-49(51-38-43-16-7-8-21-46(43)47-22-9-10-23-48(47)51)57(50)67-62-66-56(39-30-34-41(35-31-39)60-64-52-26-11-13-28-54(52)68(60)44-17-3-1-4-18-44)58(70(59)62)40-32-36-42(37-33-40)61-65-53-27-12-14-29-55(53)69(61)45-19-5-2-6-20-45/h1-38H |
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| InChIKey | MUVITEJXLSQEPT-UHFFFAOYSA-N |
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| XLogP | 15.34 |
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| TPSA | 65.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 900.03 |
| LogP ≤ 5 | 15.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline?
The IUPAC name of 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline (CID 87277147) is 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline.
What is the SMILES notation for 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline?
The canonical SMILES for 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline is Fc1c2cccc(-c3cc4ccccc4c4ccccc34)c2nc2nc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)n12.
What is the InChIKey of 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline?
The InChIKey is MUVITEJXLSQEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38FN7/c63-59-50-25-15-24-49(51-38-43-16-7-8-21-46(43)47-22-9-10-23-48(47)51)57(50)67-62-66-56(39-30-34-41(35-31-39)60-64-52-26-11-13-28-54(52)68(60)44-17-3-1-4-18-44)58(70(59)62)40-32-36-42(37-33-40)61-65-53-27-12-14-29-55(53)69(61)45-19-5-2-6-20-45/h1-38H.
What are the key properties of 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline?
5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline has a molecular weight of 900.03 g/mol, XLogP of 15.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-9-phenanthren-9-yl-2,3-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]imidazo[2,1-b]quinazoline is sourced from PubChem (CID 87277147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).