About 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine
3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine (PubChem CID 58409960) has the molecular formula C59H34N2O
and a molecular weight of 786.93 g/mol. Its IUPAC name is 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine.
Molecular Properties
| Compound Name | 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine |
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| PubChem CID | 58409960 |
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| Molecular Formula | C59H34N2O |
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| Molecular Weight | 786.93 g/mol |
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| Exact Mass | 786.27 |
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| IUPAC Name | 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine |
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| SMILES | c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c2oc2c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cccc23)c1 |
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| InChI | InChI=1S/C59H34N2O/c1-3-21-46-40(16-1)41-17-2-4-22-47(41)56-55(46)60-34-54(61-56)37-15-11-14-35(32-37)38-23-12-25-48-49-26-13-24-39(58(49)62-57(38)48)36-30-31-45-44-20-7-10-29-52(44)59(53(45)33-36)50-27-8-5-18-42(50)43-19-6-9-28-51(43)59/h1-34H |
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| InChIKey | OQPSPOGUCMMQFL-UHFFFAOYSA-N |
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| XLogP | 15.18 |
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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 | 3 |
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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 | 786.93 |
| LogP ≤ 5 | 15.18 |
| 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-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
The IUPAC name of 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine (CID 58409960) is 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine.
What is the SMILES notation for 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
The canonical SMILES for 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine is c1cc(-c2cnc3c4ccccc4c4ccccc4c3n2)cc(-c2cccc3c2oc2c(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)cccc23)c1.
What is the InChIKey of 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
The InChIKey is OQPSPOGUCMMQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N2O/c1-3-21-46-40(16-1)41-17-2-4-22-47(41)56-55(46)60-34-54(61-56)37-15-11-14-35(32-37)38-23-12-25-48-49-26-13-24-39(58(49)62-57(38)48)36-30-31-45-44-20-7-10-29-52(44)59(53(45)33-36)50-27-8-5-18-42(50)43-19-6-9-28-51(43)59/h1-34H.
What are the key properties of 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine?
3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine has a molecular weight of 786.93 g/mol, XLogP of 15.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-yl]phenyl]phenanthro[9,10-b]pyrazine is sourced from PubChem (CID 58409960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).