About 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425858) has the molecular formula C63H39N5OS
and a molecular weight of 914.11 g/mol. Its IUPAC name is 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
Molecular Properties
| Compound Name | 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole |
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| PubChem CID | 121425858 |
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| Molecular Formula | C63H39N5OS |
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| Molecular Weight | 914.11 g/mol |
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| Exact Mass | 913.29 |
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| IUPAC Name | 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole |
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| SMILES | c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)nc45)cc3)nc3ccccc32)cc1 |
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| InChI | InChI=1S/C63H39N5OS/c1-3-14-46(15-4-1)67-55-23-10-8-21-53(55)64-61(67)43-32-26-40(27-33-43)48-38-39-50(42-28-34-44(35-29-42)62-65-54-22-9-11-24-56(54)68(62)47-16-5-2-6-17-47)60-58(48)66-63(70-60)45-36-30-41(31-37-45)49-19-13-20-52-51-18-7-12-25-57(51)69-59(49)52/h1-39H |
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| InChIKey | BTBRRIXTHXNQIV-UHFFFAOYSA-N |
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| XLogP | 16.88 |
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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 | 8 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 914.11 |
| LogP ≤ 5 | 16.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425858) is 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)c5sc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)nc45)cc3)nc3ccccc32)cc1.
What is the InChIKey of 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
The InChIKey is BTBRRIXTHXNQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N5OS/c1-3-14-46(15-4-1)67-55-23-10-8-21-53(55)64-61(67)43-32-26-40(27-33-43)48-38-39-50(42-28-34-44(35-29-42)62-65-54-22-9-11-24-56(54)68(62)47-16-5-2-6-17-47)60-58(48)66-63(70-60)45-36-30-41(31-37-45)49-19-13-20-52-51-18-7-12-25-57(51)69-59(49)52/h1-39H.
What are the key properties of 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?
2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 914.11 g/mol, XLogP of 16.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dibenzofuran-4-ylphenyl)-4,7-bis[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).