About 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine
3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 129063394) has the molecular formula C60H36N2O
and a molecular weight of 800.96 g/mol. Its IUPAC name is 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine.
Molecular Properties
| Compound Name | 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine |
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| PubChem CID | 129063394 |
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| Molecular Formula | C60H36N2O |
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| Molecular Weight | 800.96 g/mol |
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| Exact Mass | 800.28 |
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| IUPAC Name | 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine |
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| SMILES | c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c(-c4cccc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)cccc45)cccc23)c1 |
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| InChI | InChI=1S/C60H36N2O/c1-3-18-53-50(15-1)51-16-2-4-19-54(51)59-58(53)61-36-56(62-59)40-14-7-13-39(35-40)42-21-9-26-47-45(42)24-12-28-49(47)48-27-11-23-44-41(20-8-25-46(44)48)37-31-33-38(34-32-37)43-22-10-29-55-52-17-5-6-30-57(52)63-60(43)55/h1-36H |
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| InChIKey | YPASQNNVHNBFQV-UHFFFAOYSA-N |
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| XLogP | 16.48 |
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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 | 5 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 800.96 |
| LogP ≤ 5 | 16.48 |
| 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-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 129063394) is 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c(-c4cccc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)cccc45)cccc23)c1.
What is the InChIKey of 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is YPASQNNVHNBFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2O/c1-3-18-53-50(15-1)51-16-2-4-19-54(51)59-58(53)61-36-56(62-59)40-14-7-13-39(35-40)42-21-9-26-47-45(42)24-12-28-49(47)48-27-11-23-44-41(20-8-25-46(44)48)37-31-33-38(34-32-37)43-22-10-29-55-52-17-5-6-30-57(52)63-60(43)55/h1-36H.
What are the key properties of 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 800.96 g/mol, XLogP of 16.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[5-[5-(4-dibenzofuran-4-ylphenyl)naphthalen-1-yl]naphthalen-1-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 129063394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).