About 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol
5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol (PubChem CID 136502710) has the molecular formula C55H34N4O2
and a molecular weight of 782.90 g/mol. Its IUPAC name is 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol.
Molecular Properties
| Compound Name | 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol |
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| PubChem CID | 136502710 |
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| Molecular Formula | C55H34N4O2 |
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| Molecular Weight | 782.90 g/mol |
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| Exact Mass | 782.27 |
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| IUPAC Name | 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol |
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| SMILES | Oc1ccc(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2cccnc12 |
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| InChI | InChI=1S/C55H34N4O2/c60-48-29-27-41(43-17-9-31-56-53(43)48)50-39-13-4-5-14-40(39)51(42-28-30-49(61)54-44(42)18-10-32-57-54)52-38-16-8-15-36(37(38)25-26-45(50)52)33-21-23-34(24-22-33)55-58-46-19-6-7-20-47(46)59(55)35-11-2-1-3-12-35/h1-32,60-61H |
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| InChIKey | KXJUXWLZUOJRPP-UHFFFAOYSA-N |
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| XLogP | 13.66 |
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| TPSA | 84.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 782.90 |
| LogP ≤ 5 | 13.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol?
The IUPAC name of 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol (CID 136502710) is 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol.
What is the SMILES notation for 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol?
The canonical SMILES for 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol is Oc1ccc(-c2c3ccccc3c(-c3ccc(O)c4ncccc34)c3c2ccc2c(-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)cccc23)c2cccnc12.
What is the InChIKey of 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol?
The InChIKey is KXJUXWLZUOJRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N4O2/c60-48-29-27-41(43-17-9-31-56-53(43)48)50-39-13-4-5-14-40(39)51(42-28-30-49(61)54-44(42)18-10-32-57-54)52-38-16-8-15-36(37(38)25-26-45(50)52)33-21-23-34(24-22-33)55-58-46-19-6-7-20-47(46)59(55)35-11-2-1-3-12-35/h1-32,60-61H.
What are the key properties of 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol?
5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol has a molecular weight of 782.90 g/mol, XLogP of 13.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[12-(8-hydroxyquinolin-5-yl)-4-[4-(1-phenylbenzimidazol-2-yl)phenyl]benzo[a]anthracen-7-yl]quinolin-8-ol is sourced from PubChem (CID 136502710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).