About 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole
2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole (PubChem CID 58251623) has the molecular formula C52H33BrN4
and a molecular weight of 793.77 g/mol. Its IUPAC name is 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole.
Molecular Properties
| Compound Name | 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole |
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| PubChem CID | 58251623 |
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| Molecular Formula | C52H33BrN4 |
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| Molecular Weight | 793.77 g/mol |
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| Exact Mass | 792.19 |
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| IUPAC Name | 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole |
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| SMILES | Brc1c2cccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2cc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cccc12 |
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| InChI | InChI=1S/C52H33BrN4/c53-50-42-19-11-17-40(34-25-29-36(30-26-34)51-54-46-21-7-9-23-48(46)56(51)38-13-3-1-4-14-38)44(42)33-45-41(18-12-20-43(45)50)35-27-31-37(32-28-35)52-55-47-22-8-10-24-49(47)57(52)39-15-5-2-6-16-39/h1-33H |
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| InChIKey | MXORWBSDUDKAAA-UHFFFAOYSA-N |
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| XLogP | 14.10 |
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| TPSA | 35.64 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 793.77 |
| LogP ≤ 5 | 14.10 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole?
The IUPAC name of 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole (CID 58251623) is 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole.
What is the SMILES notation for 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole?
The canonical SMILES for 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole is Brc1c2cccc(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)c2cc2c(-c3ccc(-c4nc5ccccc5n4-c4ccccc4)cc3)cccc12.
What is the InChIKey of 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole?
The InChIKey is MXORWBSDUDKAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BrN4/c53-50-42-19-11-17-40(34-25-29-36(30-26-34)51-54-46-21-7-9-23-48(46)56(51)38-13-3-1-4-14-38)44(42)33-45-41(18-12-20-43(45)50)35-27-31-37(32-28-35)52-55-47-22-8-10-24-49(47)57(52)39-15-5-2-6-16-39/h1-33H.
What are the key properties of 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole?
2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole has a molecular weight of 793.77 g/mol, XLogP of 14.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-bromo-8-[4-(1-phenylbenzimidazol-2-yl)phenyl]anthracen-1-yl]phenyl]-1-phenylbenzimidazole is sourced from PubChem (CID 58251623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).