About 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 146489592) has the molecular formula C54H32N4OS
and a molecular weight of 784.94 g/mol. Its IUPAC name is 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.
Molecular Properties
| Compound Name | 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline |
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| PubChem CID | 146489592 |
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| Molecular Formula | C54H32N4OS |
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| Molecular Weight | 784.94 g/mol |
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| Exact Mass | 784.23 |
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| IUPAC Name | 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline |
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| SMILES | c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c(-c7cccc8c7oc7ccccc78)cccc6c6c5sc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)nc1 |
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| InChI | InChI=1S/C54H32N4OS/c1-3-19-48-38(11-1)40-14-10-15-41(53(40)59-48)39-13-9-16-43-50-42-12-2-4-20-49(42)60-54(50)51(58-52(39)43)36-27-25-34(26-28-36)33-21-23-35(24-22-33)37-31-46(44-17-5-7-29-55-44)57-47(32-37)45-18-6-8-30-56-45/h1-32H |
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| InChIKey | KBWKXISGWMUJAV-UHFFFAOYSA-N |
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| XLogP | 14.69 |
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| TPSA | 64.70 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 60 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 784.94 |
| LogP ≤ 5 | 14.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The IUPAC name of 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 146489592) is 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.
What is the SMILES notation for 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The canonical SMILES for 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c(-c7cccc8c7oc7ccccc78)cccc6c6c5sc5ccccc56)cc4)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
The InChIKey is KBWKXISGWMUJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4OS/c1-3-19-48-38(11-1)40-14-10-15-41(53(40)59-48)39-13-9-16-43-50-42-12-2-4-20-49(42)60-54(50)51(58-52(39)43)36-27-25-34(26-28-36)33-21-23-35(24-22-33)37-31-46(44-17-5-7-29-55-44)57-47(32-37)45-18-6-8-30-56-45/h1-32H.
What are the key properties of 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?
4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 784.94 g/mol, XLogP of 14.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-4-yl-6-[4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 146489592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).