About 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole (PubChem CID 155366774) has the molecular formula C50H30N6OS
and a molecular weight of 762.90 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole.
Molecular Properties
| Compound Name | 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole |
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| PubChem CID | 155366774 |
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| Molecular Formula | C50H30N6OS |
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| Molecular Weight | 762.90 g/mol |
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| Exact Mass | 762.22 |
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| IUPAC Name | 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole |
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| SMILES | c1ccc(-c2ccc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cn4)oc3c2)cc1 |
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| InChI | InChI=1S/C50H30N6OS/c1-3-11-31(12-4-1)32-19-23-40-45(29-32)57-49(53-40)33-20-24-42-37(27-33)38-28-34(50-54-41-16-8-10-18-46(41)58-50)21-25-43(38)56(42)47-26-22-35(30-51-47)48-52-39-15-7-9-17-44(39)55(48)36-13-5-2-6-14-36/h1-30H |
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| InChIKey | JAEJPKGUDHWOGQ-UHFFFAOYSA-N |
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| XLogP | 12.94 |
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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 | 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 |
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| MW ≤ 500 | 762.90 |
| LogP ≤ 5 | 12.94 |
| 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-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole (CID 155366774) is 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole is c1ccc(-c2ccc3nc(-c4ccc5c(c4)c4cc(-c6nc7ccccc7s6)ccc4n5-c4ccc(-c5nc6ccccc6n5-c5ccccc5)cn4)oc3c2)cc1.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
The InChIKey is JAEJPKGUDHWOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6OS/c1-3-11-31(12-4-1)32-19-23-40-45(29-32)57-49(53-40)33-20-24-42-37(27-33)38-28-34(50-54-41-16-8-10-18-46(41)58-50)21-25-43(38)56(42)47-26-22-35(30-51-47)48-52-39-15-7-9-17-44(39)55(48)36-13-5-2-6-14-36/h1-30H.
What are the key properties of 2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole?
2-[6-(1,3-benzothiazol-2-yl)-9-[5-(1-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole has a molecular weight of 762.90 g/mol, XLogP of 12.94, 6 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-phenylbenzimidazol-2-yl)-2-pyridinyl]carbazol-3-yl]-6-phenyl-1,3-benzoxazole is sourced from PubChem (CID 155366774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).