About 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine
3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine (PubChem CID 129063431) has the molecular formula C58H36N2O
and a molecular weight of 776.94 g/mol. Its IUPAC name is 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine.
Molecular Properties
| Compound Name | 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine |
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| PubChem CID | 129063431 |
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| Molecular Formula | C58H36N2O |
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| Molecular Weight | 776.94 g/mol |
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| Exact Mass | 776.28 |
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| IUPAC Name | 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine |
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| SMILES | c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5cccc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)c5)c4)cnc32)cc1 |
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| InChI | InChI=1S/C58H36N2O/c1-3-13-37(14-4-1)43-27-29-49-52(34-43)53-35-44(38-15-5-2-6-16-38)28-30-50(53)57-56(49)59-36-54(60-57)46-22-11-20-42(33-46)40-18-9-17-39(31-40)41-19-10-21-45(32-41)47-24-12-25-51-48-23-7-8-26-55(48)61-58(47)51/h1-36H |
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| InChIKey | XJYVBYMAEWYLLA-UHFFFAOYSA-N |
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| XLogP | 15.84 |
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| TPSA | 38.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 776.94 |
| LogP ≤ 5 | 15.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine (CID 129063431) is 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine is c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2c2nc(-c4cccc(-c5cccc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)c5)c4)cnc32)cc1.
What is the InChIKey of 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine?
The InChIKey is XJYVBYMAEWYLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2O/c1-3-13-37(14-4-1)43-27-29-49-52(34-43)53-35-44(38-15-5-2-6-16-38)28-30-50(53)57-56(49)59-36-54(60-57)46-22-11-20-42(33-46)40-18-9-17-39(31-40)41-19-10-21-45(32-41)47-24-12-25-51-48-23-7-8-26-55(48)61-58(47)51/h1-36H.
What are the key properties of 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine?
3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine has a molecular weight of 776.94 g/mol, XLogP of 15.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-dibenzofuran-4-ylphenyl)phenyl]phenyl]-7,10-diphenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).