About 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole
5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole (PubChem CID 58953638) has the molecular formula C66H42N8
and a molecular weight of 947.12 g/mol. Its IUPAC name is 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole.
Molecular Properties
| Compound Name | 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole |
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| PubChem CID | 58953638 |
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| Molecular Formula | C66H42N8 |
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| Molecular Weight | 947.12 g/mol |
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| Exact Mass | 946.35 |
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| IUPAC Name | 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole |
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| SMILES | c1ccc(-c2c3ccc(-c4ccc5c(c4)nc(-c4cccnc4)n5-c4ccccn4)cc3c(-c3ccccc3)c3ccc(-c4ccc(-c5ccc6c(c5)nc(-c5ccccn5)n6-c5ccccn5)cc4)cc23)cc1 |
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| InChI | InChI=1S/C66H42N8/c1-3-14-45(15-4-1)63-53-31-27-48(50-29-33-59-57(41-50)71-65(51-18-13-34-67-42-51)73(59)61-20-8-11-36-69-61)39-55(53)64(46-16-5-2-6-17-46)52-30-26-47(38-54(52)63)43-22-24-44(25-23-43)49-28-32-60-58(40-49)72-66(56-19-7-10-35-68-56)74(60)62-21-9-12-37-70-62/h1-42H |
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| InChIKey | LLZPTHSOEAJYHO-UHFFFAOYSA-N |
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| XLogP | 15.92 |
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| TPSA | 87.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 947.12 |
| LogP ≤ 5 | 15.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Analyze 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole?
The IUPAC name of 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole (CID 58953638) is 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole.
What is the SMILES notation for 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole?
The canonical SMILES for 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole is c1ccc(-c2c3ccc(-c4ccc5c(c4)nc(-c4cccnc4)n5-c4ccccn4)cc3c(-c3ccccc3)c3ccc(-c4ccc(-c5ccc6c(c5)nc(-c5ccccn5)n6-c5ccccn5)cc4)cc23)cc1.
What is the InChIKey of 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole?
The InChIKey is LLZPTHSOEAJYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N8/c1-3-14-45(15-4-1)63-53-31-27-48(50-29-33-59-57(41-50)71-65(51-18-13-34-67-42-51)73(59)61-20-8-11-36-69-61)39-55(53)64(46-16-5-2-6-17-46)52-30-26-47(38-54(52)63)43-22-24-44(25-23-43)49-28-32-60-58(40-49)72-66(56-19-7-10-35-68-56)74(60)62-21-9-12-37-70-62/h1-42H.
What are the key properties of 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole?
5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole has a molecular weight of 947.12 g/mol, XLogP of 15.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[9,10-diphenyl-6-(1-pyridin-2-yl-2-pyridin-3-ylbenzimidazol-5-yl)anthracen-2-yl]phenyl]-1,2-dipyridin-2-ylbenzimidazole is sourced from PubChem (CID 58953638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).