About 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole (PubChem CID 155366483) has the molecular formula C51H31N5OS
and a molecular weight of 761.91 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole.
Molecular Properties
| Compound Name | 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole |
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| PubChem CID | 155366483 |
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| Molecular Formula | C51H31N5OS |
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| Molecular Weight | 761.91 g/mol |
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| Exact Mass | 761.22 |
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| IUPAC Name | 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole |
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| SMILES | c1ccc(-c2ccc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)oc3c2)cc1 |
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| InChI | InChI=1S/C51H31N5OS/c1-3-11-32(12-4-1)34-21-26-42-47(31-34)57-50(53-42)35-22-27-44-39(29-35)40-30-36(51-54-43-16-8-10-18-48(43)58-51)23-28-45(40)55(44)38-24-19-33(20-25-38)49-52-41-15-7-9-17-46(41)56(49)37-13-5-2-6-14-37/h1-31H |
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| InChIKey | AWBIPCNYVWEOST-UHFFFAOYSA-N |
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| XLogP | 13.54 |
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| TPSA | 61.67 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 761.91 |
| LogP ≤ 5 | 13.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole (CID 155366483) is 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole is c1ccc(-c2ccc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cc4)oc3c2)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The InChIKey is AWBIPCNYVWEOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5OS/c1-3-11-32(12-4-1)34-21-26-42-47(31-34)57-50(53-42)35-22-27-44-39(29-35)40-30-36(51-54-43-16-8-10-18-48(43)58-51)23-28-45(40)55(44)38-24-19-33(20-25-38)49-52-41-15-7-9-17-46(41)56(49)37-13-5-2-6-14-37/h1-31H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole has a molecular weight of 761.91 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole is sourced from PubChem (CID 155366483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).