About 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline (PubChem CID 155078335) has the molecular formula C55H33N3OS
and a molecular weight of 783.96 g/mol. Its IUPAC name is 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline.
Molecular Properties
| Compound Name | 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline |
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| PubChem CID | 155078335 |
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| Molecular Formula | C55H33N3OS |
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| Molecular Weight | 783.96 g/mol |
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| Exact Mass | 783.23 |
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| IUPAC Name | 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline |
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| SMILES | c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1 |
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| InChI | InChI=1S/C55H33N3OS/c1-2-11-36(12-3-1)48-33-49(58-55(57-48)38-28-24-34(25-29-38)39-15-9-19-47-41(39)18-10-32-56-47)37-26-22-35(23-27-37)40-30-31-43(53-52(40)46-14-4-6-20-50(46)59-53)45-17-8-16-44-42-13-5-7-21-51(42)60-54(44)45/h1-33H |
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| InChIKey | SAJAIBIUOYQICP-UHFFFAOYSA-N |
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| XLogP | 15.29 |
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| TPSA | 51.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 |
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| MW ≤ 500 | 783.96 |
| LogP ≤ 5 | 15.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline (CID 155078335) is 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cccc5ncccc45)cc3)n2)cc1.
What is the InChIKey of 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The InChIKey is SAJAIBIUOYQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-2-11-36(12-3-1)48-33-49(58-55(57-48)38-28-24-34(25-29-38)39-15-9-19-47-41(39)18-10-32-56-47)37-26-22-35(23-27-37)40-30-31-43(53-52(40)46-14-4-6-20-50(46)59-53)45-17-8-16-44-42-13-5-7-21-51(42)60-54(44)45/h1-33H.
What are the key properties of 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline has a molecular weight of 783.96 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155078335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).