About 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130210605) has the molecular formula C47H27N5OS
and a molecular weight of 709.83 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.
Molecular Properties
| Compound Name | 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine |
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| PubChem CID | 130210605 |
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| Molecular Formula | C47H27N5OS |
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| Molecular Weight | 709.83 g/mol |
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| Exact Mass | 709.19 |
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| IUPAC Name | 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine |
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| SMILES | c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6cccc7c6sc6ccccc67)nc6c5oc5ccccc56)cc4)nc4ccccc34)c2)nc1 |
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| InChI | InChI=1S/C47H27N5OS/c1-4-19-38-34(14-1)41(31-12-9-11-30(27-31)37-18-7-8-26-48-37)50-46(49-38)29-24-22-28(23-25-29)42-44-43(35-15-2-5-20-39(35)53-44)52-47(51-42)36-17-10-16-33-32-13-3-6-21-40(32)54-45(33)36/h1-27H |
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| InChIKey | NBEACHPCCLHJKS-UHFFFAOYSA-N |
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| XLogP | 12.42 |
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| TPSA | 77.59 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 709.83 |
| LogP ≤ 5 | 12.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 130210605) is 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc(-c6cccc7c6sc6ccccc67)nc6c5oc5ccccc56)cc4)nc4ccccc34)c2)nc1.
What is the InChIKey of 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is NBEACHPCCLHJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5OS/c1-4-19-38-34(14-1)41(31-12-9-11-30(27-31)37-18-7-8-26-48-37)50-46(49-38)29-24-22-28(23-25-29)42-44-43(35-15-2-5-20-39(35)53-44)52-47(51-42)36-17-10-16-33-32-13-3-6-21-40(32)54-45(33)36/h1-27H.
What are the key properties of 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine?
2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 709.83 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-4-yl-4-[4-[4-(3-pyridin-2-ylphenyl)quinazolin-2-yl]phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130210605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).