About 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (PubChem CID 155366591) has the molecular formula C48H28N6OS
and a molecular weight of 736.86 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.
Molecular Properties
| Compound Name | 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole |
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| PubChem CID | 155366591 |
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| Molecular Formula | C48H28N6OS |
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| Molecular Weight | 736.86 g/mol |
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| Exact Mass | 736.20 |
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| IUPAC Name | 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole |
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| SMILES | c1ccc2c(-n3c(-c4ccc(-n5c6ccc(-c7nc8ccccc8o7)cc6c6cc(-c7nc8ccccc8s7)ccc65)nc4)nc4ccccc43)cccc2c1 |
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| InChI | InChI=1S/C48H28N6OS/c1-2-12-33-29(10-1)11-9-17-39(33)54-42-16-6-3-13-36(42)50-46(54)32-22-25-45(49-28-32)53-40-23-20-30(47-51-37-14-4-7-18-43(37)55-47)26-34(40)35-27-31(21-24-41(35)53)48-52-38-15-5-8-19-44(38)56-48/h1-28H |
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| InChIKey | QAYYMNDSCXFECK-UHFFFAOYSA-N |
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| XLogP | 12.42 |
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| TPSA | 74.56 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 | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 736.86 |
| LogP ≤ 5 | 12.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole (CID 155366591) is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is c1ccc2c(-n3c(-c4ccc(-n5c6ccc(-c7nc8ccccc8o7)cc6c6cc(-c7nc8ccccc8s7)ccc65)nc4)nc4ccccc43)cccc2c1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
The InChIKey is QAYYMNDSCXFECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N6OS/c1-2-12-33-29(10-1)11-9-17-39(33)54-42-16-6-3-13-36(42)50-46(54)32-22-25-45(49-28-32)53-40-23-20-30(47-51-37-14-4-7-18-43(37)55-47)26-34(40)35-27-31(21-24-41(35)53)48-52-38-15-5-8-19-44(38)56-48/h1-28H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole has a molecular weight of 736.86 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-naphthalen-1-ylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 155366591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).