About 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine (PubChem CID 155078334) has the molecular formula C56H34N4OS
and a molecular weight of 810.98 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine.
Molecular Properties
| Compound Name | 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine |
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| PubChem CID | 155078334 |
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| Molecular Formula | C56H34N4OS |
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| Molecular Weight | 810.98 g/mol |
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| Exact Mass | 810.25 |
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| IUPAC Name | 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine |
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| SMILES | c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)n2)cc1 |
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| InChI | InChI=1S/C56H34N4OS/c1-3-12-37(13-4-1)48-32-49(60-56(59-48)40-28-22-35(23-29-40)41-33-57-55(58-34-41)39-14-5-2-6-15-39)38-26-24-36(25-27-38)42-30-31-44(53-52(42)47-17-7-9-20-50(47)61-53)46-19-11-18-45-43-16-8-10-21-51(43)62-54(45)46/h1-34H |
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| InChIKey | ONKXWESHLVXNIQ-UHFFFAOYSA-N |
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| XLogP | 15.20 |
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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 | 7 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 810.98 |
| LogP ≤ 5 | 15.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The IUPAC name of 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine (CID 155078334) is 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine.
What is the SMILES notation for 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The canonical SMILES for 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)c5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cnc(-c5ccccc5)nc4)cc3)n2)cc1.
What is the InChIKey of 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
The InChIKey is ONKXWESHLVXNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N4OS/c1-3-12-37(13-4-1)48-32-49(60-56(59-48)40-28-22-35(23-29-40)41-33-57-55(58-34-41)39-14-5-2-6-15-39)38-26-24-36(25-27-38)42-30-31-44(53-52(42)47-17-7-9-20-50(47)61-53)46-19-11-18-45-43-16-8-10-21-51(43)62-54(45)46/h1-34H.
What are the key properties of 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine?
4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine has a molecular weight of 810.98 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-dibenzothiophen-4-yldibenzofuran-1-yl)phenyl]-6-phenyl-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine is sourced from PubChem (CID 155078334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).