About 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (PubChem CID 59219561) has the molecular formula C62H41N3O2
and a molecular weight of 860.03 g/mol. Its IUPAC name is 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.
Molecular Properties
| Compound Name | 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine |
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| PubChem CID | 59219561 |
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| Molecular Formula | C62H41N3O2 |
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| Molecular Weight | 860.03 g/mol |
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| Exact Mass | 859.32 |
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| IUPAC Name | 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine |
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| SMILES | CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c(-c4nccc5ccccc45)c4cc(N5c6ccccc6Oc6ccccc65)ccc34)cc21 |
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| InChI | InChI=1S/C62H41N3O2/c1-62(2)49-18-6-5-17-43(49)44-30-27-39(35-50(44)62)59-45-31-28-41(65-53-21-9-13-25-57(53)67-58-26-14-10-22-54(58)65)37-48(45)60(61-42-16-4-3-15-38(42)33-34-63-61)46-32-29-40(36-47(46)59)64-51-19-7-11-23-55(51)66-56-24-12-8-20-52(56)64/h3-37H,1-2H3 |
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| InChIKey | DPEXHONJUQEPQE-UHFFFAOYSA-N |
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| XLogP | 17.33 |
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| TPSA | 37.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 67 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 860.03 |
| LogP ≤ 5 | 17.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The IUPAC name of 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (CID 59219561) is 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.
What is the SMILES notation for 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The canonical SMILES for 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is CC1(C)c2ccccc2-c2ccc(-c3c4cc(N5c6ccccc6Oc6ccccc65)ccc4c(-c4nccc5ccccc45)c4cc(N5c6ccccc6Oc6ccccc65)ccc34)cc21.
What is the InChIKey of 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The InChIKey is DPEXHONJUQEPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3O2/c1-62(2)49-18-6-5-17-43(49)44-30-27-39(35-50(44)62)59-45-31-28-41(65-53-21-9-13-25-57(53)67-58-26-14-10-22-54(58)65)37-48(45)60(61-42-16-4-3-15-38(42)33-34-63-61)46-32-29-40(36-47(46)59)64-51-19-7-11-23-55(51)66-56-24-12-8-20-52(56)64/h3-37H,1-2H3.
What are the key properties of 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine has a molecular weight of 860.03 g/mol, XLogP of 17.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-(9,9-dimethylfluoren-2-yl)-10-isoquinolin-1-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is sourced from PubChem (CID 59219561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).