About 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine
10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (PubChem CID 59219945) has the molecular formula C61H37N3O2S
and a molecular weight of 876.05 g/mol. Its IUPAC name is 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.
Molecular Properties
| Compound Name | 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine |
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| PubChem CID | 59219945 |
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| Molecular Formula | C61H37N3O2S |
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| Molecular Weight | 876.05 g/mol |
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| Exact Mass | 875.26 |
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| IUPAC Name | 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine |
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| SMILES | c1ccc2c(c1)Oc1ccccc1N2c1ccc2c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Oc5ccccc54)ccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1 |
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| InChI | InChI=1S/C61H37N3O2S/c1-2-14-41-35-42(30-25-38(41)13-1)60-46-34-32-43(63-50-16-4-8-20-54(50)65-55-21-9-5-17-51(55)63)36-47(46)59(39-26-28-40(29-27-39)61-62-49-15-3-12-24-58(49)67-61)45-33-31-44(37-48(45)60)64-52-18-6-10-22-56(52)66-57-23-11-7-19-53(57)64/h1-37H |
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| InChIKey | FUBDLAHAGJLHTK-UHFFFAOYSA-N |
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| XLogP | 17.91 |
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| TPSA | 37.83 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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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 | 876.05 |
| LogP ≤ 5 | 17.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The IUPAC name of 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine (CID 59219945) is 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine.
What is the SMILES notation for 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The canonical SMILES for 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1ccc2c(-c3ccc4ccccc4c3)c3cc(N4c5ccccc5Oc5ccccc54)ccc3c(-c3ccc(-c4nc5ccccc5s4)cc3)c2c1.
What is the InChIKey of 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
The InChIKey is FUBDLAHAGJLHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O2S/c1-2-14-41-35-42(30-25-38(41)13-1)60-46-34-32-43(63-50-16-4-8-20-54(50)65-55-21-9-5-17-51(55)63)36-47(46)59(39-26-28-40(29-27-39)61-62-49-15-3-12-24-58(49)67-61)45-33-31-44(37-48(45)60)64-52-18-6-10-22-56(52)66-57-23-11-7-19-53(57)64/h1-37H.
What are the key properties of 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine?
10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine has a molecular weight of 876.05 g/mol, XLogP of 17.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[9-[4-(1,3-benzothiazol-2-yl)phenyl]-10-naphthalen-2-yl-6-phenoxazin-10-ylanthracen-2-yl]phenoxazine is sourced from PubChem (CID 59219945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).