About 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine
10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine (PubChem CID 129148127) has the molecular formula C56H35N5O2S
and a molecular weight of 842.00 g/mol. Its IUPAC name is 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine.
Molecular Properties
| Compound Name | 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine |
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| PubChem CID | 129148127 |
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| Molecular Formula | C56H35N5O2S |
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| Molecular Weight | 842.00 g/mol |
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| Exact Mass | 841.25 |
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| IUPAC Name | 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine |
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| SMILES | c1ccc(-n2c(-c3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3ccc(N4c5ccccc5Oc5ccccc54)cc3-c3nc4ccccc4s3)nc3ccccc32)cc1 |
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| InChI | InChI=1S/C56H35N5O2S/c1-2-16-36(17-3-1)61-45-20-6-4-18-43(45)57-55(61)41-34-37(59-46-21-7-11-25-50(46)62-51-26-12-8-22-47(51)59)30-32-39(41)40-33-31-38(35-42(40)56-58-44-19-5-15-29-54(44)64-56)60-48-23-9-13-27-52(48)63-53-28-14-10-24-49(53)60/h1-35H |
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| InChIKey | DCEJXMTVOVPGJD-UHFFFAOYSA-N |
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| XLogP | 15.79 |
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| TPSA | 55.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 842.00 |
| LogP ≤ 5 | 15.79 |
| 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)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine?
The IUPAC name of 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine (CID 129148127) is 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine.
What is the SMILES notation for 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine?
The canonical SMILES for 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine is c1ccc(-n2c(-c3cc(N4c5ccccc5Oc5ccccc54)ccc3-c3ccc(N4c5ccccc5Oc5ccccc54)cc3-c3nc4ccccc4s3)nc3ccccc32)cc1.
What is the InChIKey of 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine?
The InChIKey is DCEJXMTVOVPGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5O2S/c1-2-16-36(17-3-1)61-45-20-6-4-18-43(45)57-55(61)41-34-37(59-46-21-7-11-25-50(46)62-51-26-12-8-22-47(51)59)30-32-39(41)40-33-31-38(35-42(40)56-58-44-19-5-15-29-54(44)64-56)60-48-23-9-13-27-52(48)63-53-28-14-10-24-49(53)60/h1-35H.
What are the key properties of 10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine?
10-[3-(1,3-benzothiazol-2-yl)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine has a molecular weight of 842.00 g/mol, XLogP of 15.79, 6 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)-4-[4-phenoxazin-10-yl-2-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenoxazine is sourced from PubChem (CID 129148127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).