About 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (PubChem CID 59219455) has the molecular formula C62H36N6O2
and a molecular weight of 897.01 g/mol. Its IUPAC name is 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.
Molecular Properties
| Compound Name | 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine |
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| PubChem CID | 59219455 |
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| Molecular Formula | C62H36N6O2 |
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| Molecular Weight | 897.01 g/mol |
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| Exact Mass | 896.29 |
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| IUPAC Name | 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine |
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| SMILES | c1ccc2c(c1)Oc1ccccc1N2c1ccc2c(-c3ccc4ccc5cccnc5c4n3)c3cc(N4c5ccccc5Oc5ccccc54)ccc3c(-c3ccc4ccc5cccnc5c4n3)c2c1 |
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| InChI | InChI=1S/C62H36N6O2/c1-5-17-53-49(13-1)67(50-14-2-6-18-54(50)69-53)41-27-29-43-45(35-41)57(47-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-47)44-30-28-42(68-51-15-3-7-19-55(51)70-56-20-8-4-16-52(56)68)36-46(44)58(43)48-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-48/h1-36H |
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| InChIKey | QVOOELABZYFBDF-UHFFFAOYSA-N |
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| XLogP | 16.67 |
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| TPSA | 76.50 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 897.01 |
| LogP ≤ 5 | 16.67 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The IUPAC name of 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (CID 59219455) is 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.
What is the SMILES notation for 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The canonical SMILES for 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc2c(-c3ccc4ccc5cccnc5c4n3)c3cc(N4c5ccccc5Oc5ccccc54)ccc3c(-c3ccc4ccc5cccnc5c4n3)c2c1.
What is the InChIKey of 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The InChIKey is QVOOELABZYFBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H36N6O2/c1-5-17-53-49(13-1)67(50-14-2-6-18-54(50)69-53)41-27-29-43-45(35-41)57(47-31-25-39-23-21-37-11-9-33-63-59(37)61(39)65-47)44-30-28-42(68-51-15-3-7-19-55(51)70-56-20-8-4-16-52(56)68)36-46(44)58(43)48-32-26-40-24-22-38-12-10-34-64-60(38)62(40)66-48/h1-36H.
What are the key properties of 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine has a molecular weight of 897.01 g/mol, XLogP of 16.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9,10-bis(1,10-phenanthrolin-2-yl)-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is sourced from PubChem (CID 59219455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).