About 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 129087744) has the molecular formula C53H35N3OS
and a molecular weight of 761.95 g/mol. Its IUPAC name is 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline.
Molecular Properties
| Compound Name | 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline |
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| PubChem CID | 129087744 |
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| Molecular Formula | C53H35N3OS |
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| Molecular Weight | 761.95 g/mol |
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| Exact Mass | 761.25 |
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| IUPAC Name | 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline |
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| SMILES | CN1c2ccccc2N(c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4nc5ccccc5c5oc6ccccc6c45)c3)cc2)C1c1ccccc1 |
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| InChI | InChI=1S/C53H35N3OS/c1-55-45-19-9-10-20-46(45)56(53(55)34-13-3-2-4-14-34)39-26-23-33(24-27-39)36-29-37(35-25-28-49-43(32-35)40-15-7-12-22-48(40)58-49)31-38(30-36)51-50-42-17-6-11-21-47(42)57-52(50)41-16-5-8-18-44(41)54-51/h2-32,53H,1H3 |
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| InChIKey | REHYAKHSWLVMIT-UHFFFAOYSA-N |
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| XLogP | 14.79 |
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| TPSA | 32.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 761.95 |
| LogP ≤ 5 | 14.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
The IUPAC name of 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline (CID 129087744) is 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline.
What is the SMILES notation for 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
The canonical SMILES for 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline is CN1c2ccccc2N(c2ccc(-c3cc(-c4ccc5sc6ccccc6c5c4)cc(-c4nc5ccccc5c5oc6ccccc6c45)c3)cc2)C1c1ccccc1.
What is the InChIKey of 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
The InChIKey is REHYAKHSWLVMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3OS/c1-55-45-19-9-10-20-46(45)56(53(55)34-13-3-2-4-14-34)39-26-23-33(24-27-39)36-29-37(35-25-28-49-43(32-35)40-15-7-12-22-48(40)58-49)31-38(30-36)51-50-42-17-6-11-21-47(42)57-52(50)41-16-5-8-18-44(41)54-51/h2-32,53H,1H3.
What are the key properties of 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?
6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline has a molecular weight of 761.95 g/mol, XLogP of 14.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-dibenzothiophen-2-yl-5-[4-(3-methyl-2-phenyl-2H-benzimidazol-1-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 129087744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).