About 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine (PubChem CID 129148131) has the molecular formula C50H30N4OS3
and a molecular weight of 799.02 g/mol. Its IUPAC name is 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine.
Molecular Properties
| Compound Name | 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine |
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| PubChem CID | 129148131 |
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| Molecular Formula | C50H30N4OS3 |
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| Molecular Weight | 799.02 g/mol |
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| Exact Mass | 798.16 |
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| IUPAC Name | 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine |
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| SMILES | c1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc(-c3nc4ccccc4s3)cc(N3c4ccccc4Sc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1 |
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| InChI | InChI=1S/C50H30N4OS3/c1-9-21-45-37(13-1)51-49(57-45)33-25-31(27-35(29-33)53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)32-26-34(50-52-38-14-2-10-22-46(38)58-50)30-36(28-32)54-41-17-5-11-23-47(41)56-48-24-12-6-18-42(48)54/h1-30H |
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| InChIKey | QJLUHIBZZSDHQJ-UHFFFAOYSA-N |
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| XLogP | 15.42 |
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| TPSA | 41.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 799.02 |
| LogP ≤ 5 | 15.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine (CID 129148131) is 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine is c1ccc2c(c1)Oc1ccccc1N2c1cc(-c2cc(-c3nc4ccccc4s3)cc(N3c4ccccc4Sc4ccccc43)c2)cc(-c2nc3ccccc3s2)c1.
What is the InChIKey of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
The InChIKey is QJLUHIBZZSDHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4OS3/c1-9-21-45-37(13-1)51-49(57-45)33-25-31(27-35(29-33)53-39-15-3-7-19-43(39)55-44-20-8-4-16-40(44)53)32-26-34(50-52-38-14-2-10-22-46(38)58-50)30-36(28-32)54-41-17-5-11-23-47(41)56-48-24-12-6-18-42(48)54/h1-30H.
What are the key properties of 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine?
10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine has a molecular weight of 799.02 g/mol, XLogP of 15.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(1,3-benzothiazol-2-yl)-5-[3-(1,3-benzothiazol-2-yl)-5-phenothiazin-10-ylphenyl]phenyl]phenoxazine is sourced from PubChem (CID 129148131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).