About 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline
8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline (PubChem CID 155078336) has the molecular formula C55H33N3OS
and a molecular weight of 783.96 g/mol. Its IUPAC name is 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline.
Molecular Properties
| Compound Name | 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline |
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| PubChem CID | 155078336 |
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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 | 8-[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(-c4cccc5cccnc45)cc3)n2)cc1 |
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| InChI | InChI=1S/C55H33N3OS/c1-2-11-36(12-3-1)47-33-48(58-55(57-47)39-28-24-35(25-29-39)41-17-8-13-38-14-10-32-56-52(38)41)37-26-22-34(23-27-37)40-30-31-43(53-51(40)46-16-4-6-20-49(46)59-53)45-19-9-18-44-42-15-5-7-21-50(42)60-54(44)45/h1-33H |
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| InChIKey | NZEGFJGKVOKCLW-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 |
|---|
| 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 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The IUPAC name of 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline (CID 155078336) is 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline.
What is the SMILES notation for 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The canonical SMILES for 8-[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(-c4cccc5cccnc45)cc3)n2)cc1.
What is the InChIKey of 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
The InChIKey is NZEGFJGKVOKCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-2-11-36(12-3-1)47-33-48(58-55(57-47)39-28-24-35(25-29-39)41-17-8-13-38-14-10-32-56-52(38)41)37-26-22-34(23-27-37)40-30-31-43(53-51(40)46-16-4-6-20-49(46)59-53)45-19-9-18-44-42-15-5-7-21-50(42)60-54(44)45/h1-33H.
What are the key properties of 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline?
8-[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 8-[4-[4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenylpyrimidin-2-yl]phenyl]quinoline is sourced from PubChem (CID 155078336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).