About 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 129291464) has the molecular formula C52H30N2O2S
and a molecular weight of 746.89 g/mol. Its IUPAC name is 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine |
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| PubChem CID | 129291464 |
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| Molecular Formula | C52H30N2O2S |
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| Molecular Weight | 746.89 g/mol |
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| Exact Mass | 746.20 |
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| IUPAC Name | 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine |
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| SMILES | c1cc(-c2cccc(-c3ncnc4c3oc3ccc(-c5cccc6c5oc5ccccc56)cc34)c2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1 |
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| InChI | InChI=1S/C52H30N2O2S/c1-3-22-45-40(16-1)42-20-8-18-38(50(42)55-45)36-24-25-46-44(29-36)49-51(56-46)48(53-30-54-49)37-15-7-13-34(28-37)32-11-5-10-31(26-32)33-12-6-14-35(27-33)39-19-9-21-43-41-17-2-4-23-47(41)57-52(39)43/h1-30H |
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| InChIKey | WMDLCFCCRKSHFK-UHFFFAOYSA-N |
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| XLogP | 14.98 |
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| TPSA | 52.06 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 | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 746.89 |
| LogP ≤ 5 | 14.98 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 129291464) is 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1cc(-c2cccc(-c3ncnc4c3oc3ccc(-c5cccc6c5oc5ccccc56)cc34)c2)cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)c1.
What is the InChIKey of 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is WMDLCFCCRKSHFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O2S/c1-3-22-45-40(16-1)42-20-8-18-38(50(42)55-45)36-24-25-46-44(29-36)49-51(56-46)48(53-30-54-49)37-15-7-13-34(28-37)32-11-5-10-31(26-32)33-12-6-14-35(27-33)39-19-9-21-43-41-17-2-4-23-47(41)57-52(39)43/h1-30H.
What are the key properties of 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 746.89 g/mol, XLogP of 14.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dibenzofuran-4-yl-4-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 129291464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).