About 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole
1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole (PubChem CID 155119539) has the molecular formula C59H36N6S
and a molecular weight of 861.05 g/mol. Its IUPAC name is 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole.
Molecular Properties
| Compound Name | 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole |
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| PubChem CID | 155119539 |
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| Molecular Formula | C59H36N6S |
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| Molecular Weight | 861.05 g/mol |
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| Exact Mass | 860.27 |
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| IUPAC Name | 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole |
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| SMILES | c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5nc6sc7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7n6c5-c5ccccc5)ccc43)nc3ccccc23)cc1 |
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| InChI | InChI=1S/C59H36N6S/c1-4-16-37(17-5-1)55-45-24-10-13-25-48(45)60-58(61-55)64-50-27-15-12-23-44(50)47-35-41(29-32-52(47)64)56-57(38-18-6-2-7-19-38)65-53-36-40(30-33-54(53)66-59(65)62-56)39-28-31-51-46(34-39)43-22-11-14-26-49(43)63(51)42-20-8-3-9-21-42/h1-36H |
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| InChIKey | KDFDKGUYIOMVBB-UHFFFAOYSA-N |
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| XLogP | 15.35 |
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| TPSA | 52.94 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 | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 861.05 |
| LogP ≤ 5 | 15.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole?
The IUPAC name of 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole (CID 155119539) is 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole.
What is the SMILES notation for 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole?
The canonical SMILES for 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5nc6sc7ccc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)cc7n6c5-c5ccccc5)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole?
The InChIKey is KDFDKGUYIOMVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N6S/c1-4-16-37(17-5-1)55-45-24-10-13-25-48(45)60-58(61-55)64-50-27-15-12-23-44(50)47-35-41(29-32-52(47)64)56-57(38-18-6-2-7-19-38)65-53-36-40(30-33-54(53)66-59(65)62-56)39-28-31-51-46(34-39)43-22-11-14-26-49(43)63(51)42-20-8-3-9-21-42/h1-36H.
What are the key properties of 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole?
1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole has a molecular weight of 861.05 g/mol, XLogP of 15.35, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-7-(9-phenylcarbazol-3-yl)-2-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]imidazo[2,1-b][1,3]benzothiazole is sourced from PubChem (CID 155119539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).