About 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine
10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine (PubChem CID 118912210) has the molecular formula C56H34N6O
and a molecular weight of 806.93 g/mol. Its IUPAC name is 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine.
Molecular Properties
| Compound Name | 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine |
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| PubChem CID | 118912210 |
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| Molecular Formula | C56H34N6O |
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| Molecular Weight | 806.93 g/mol |
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| Exact Mass | 806.28 |
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| IUPAC Name | 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine |
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| SMILES | c1ccc(-c2ccc3c(c2)c2cc(N4c5ccccc5Oc5ccccc54)ccc2n3-c2ccc3c4ccc(-c5cccc(-c6cncnc6)c5)cc4c4nccnc4c3c2)cc1 |
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| InChI | InChI=1S/C56H34N6O/c1-2-9-35(10-3-1)38-18-23-49-45(28-38)46-30-42(62-51-13-4-6-15-53(51)63-54-16-7-5-14-52(54)62)20-24-50(46)61(49)41-19-22-44-43-21-17-39(29-47(43)55-56(48(44)31-41)60-26-25-59-55)36-11-8-12-37(27-36)40-32-57-34-58-33-40/h1-34H |
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| InChIKey | HAXURKNSJCQMOC-UHFFFAOYSA-N |
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| XLogP | 14.40 |
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| TPSA | 68.96 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 | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 806.93 |
| LogP ≤ 5 | 14.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine?
The IUPAC name of 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine (CID 118912210) is 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine.
What is the SMILES notation for 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine?
The canonical SMILES for 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine is c1ccc(-c2ccc3c(c2)c2cc(N4c5ccccc5Oc5ccccc54)ccc2n3-c2ccc3c4ccc(-c5cccc(-c6cncnc6)c5)cc4c4nccnc4c3c2)cc1.
What is the InChIKey of 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine?
The InChIKey is HAXURKNSJCQMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34N6O/c1-2-9-35(10-3-1)38-18-23-49-45(28-38)46-30-42(62-51-13-4-6-15-53(51)63-54-16-7-5-14-52(54)62)20-24-50(46)61(49)41-19-22-44-43-21-17-39(29-47(43)55-56(48(44)31-41)60-26-25-59-55)36-11-8-12-37(27-36)40-32-57-34-58-33-40/h1-34H.
What are the key properties of 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine?
10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine has a molecular weight of 806.93 g/mol, XLogP of 14.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[6-phenyl-9-[11-(3-pyrimidin-5-ylphenyl)phenanthro[9,10-b]pyrazin-6-yl]carbazol-3-yl]phenoxazine is sourced from PubChem (CID 118912210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).