About 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 146666281) has the molecular formula C54H34N6O2
and a molecular weight of 798.91 g/mol. Its IUPAC name is 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
Molecular Properties
| Compound Name | 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine |
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| PubChem CID | 146666281 |
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| Molecular Formula | C54H34N6O2 |
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| Molecular Weight | 798.91 g/mol |
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| Exact Mass | 798.27 |
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| IUPAC Name | 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine |
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| SMILES | c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7ccccn7)nc6)c(-c6ccc(-c7ccccn7)nc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1 |
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| InChI | InChI=1S/C54H34N6O2/c1-3-11-35(12-4-1)36-17-19-37(20-18-36)48-32-49(60-54(59-48)38-13-5-2-6-14-38)39-23-26-50-51(29-39)62-53-31-43(41-22-25-47(58-34-41)45-16-8-10-28-56-45)42(30-52(53)61-50)40-21-24-46(57-33-40)44-15-7-9-27-55-44/h1-34H |
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| InChIKey | WVFYRBDCODPUBR-UHFFFAOYSA-N |
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| XLogP | 13.29 |
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| TPSA | 95.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 798.91 |
| LogP ≤ 5 | 13.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 146666281) is 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)Oc4cc(-c6ccc(-c7ccccn7)nc6)c(-c6ccc(-c7ccccn7)nc6)cc4O5)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is WVFYRBDCODPUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N6O2/c1-3-11-35(12-4-1)36-17-19-37(20-18-36)48-32-49(60-54(59-48)38-13-5-2-6-14-38)39-23-26-50-51(29-39)62-53-31-43(41-22-25-47(58-34-41)45-16-8-10-28-56-45)42(30-52(53)61-50)40-21-24-46(57-33-40)44-15-7-9-27-55-44/h1-34H.
What are the key properties of 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 798.91 g/mol, XLogP of 13.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,8-bis(6-pyridin-2-yl-3-pyridinyl)dibenzo-p-dioxin-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 146666281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).