About 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole
9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole (PubChem CID 135264964) has the molecular formula C55H33N5S2
and a molecular weight of 828.04 g/mol. Its IUPAC name is 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole.
Molecular Properties
| Compound Name | 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole |
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| PubChem CID | 135264964 |
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| Molecular Formula | C55H33N5S2 |
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| Molecular Weight | 828.04 g/mol |
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| Exact Mass | 827.22 |
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| IUPAC Name | 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole |
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| SMILES | c1ccc(-c2cc(-n3c4ccccc4c4cc5ccsc5cc43)cc(-c3cccc(-c4cc5cc6c7ccccc7n(-c7ccnc(-c8ccccc8)n7)c6cc5s4)c3)n2)cc1 |
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| InChI | InChI=1S/C55H33N5S2/c1-3-12-34(13-4-1)45-30-40(59-47-20-9-7-18-41(47)43-27-38-23-25-61-51(38)32-49(43)59)31-46(57-45)36-16-11-17-37(26-36)52-29-39-28-44-42-19-8-10-21-48(42)60(50(44)33-53(39)62-52)54-22-24-56-55(58-54)35-14-5-2-6-15-35/h1-33H |
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| InChIKey | HTLTYGPBLZBFFR-UHFFFAOYSA-N |
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| XLogP | 15.16 |
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| TPSA | 48.53 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 | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 828.04 |
| LogP ≤ 5 | 15.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole?
The IUPAC name of 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole (CID 135264964) is 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole.
What is the SMILES notation for 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole?
The canonical SMILES for 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole is c1ccc(-c2cc(-n3c4ccccc4c4cc5ccsc5cc43)cc(-c3cccc(-c4cc5cc6c7ccccc7n(-c7ccnc(-c8ccccc8)n7)c6cc5s4)c3)n2)cc1.
What is the InChIKey of 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole?
The InChIKey is HTLTYGPBLZBFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N5S2/c1-3-12-34(13-4-1)45-30-40(59-47-20-9-7-18-41(47)43-27-38-23-25-61-51(38)32-49(43)59)31-46(57-45)36-16-11-17-37(26-36)52-29-39-28-44-42-19-8-10-21-48(42)60(50(44)33-53(39)62-52)54-22-24-56-55(58-54)35-14-5-2-6-15-35/h1-33H.
What are the key properties of 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole?
9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole has a molecular weight of 828.04 g/mol, XLogP of 15.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-phenylpyrimidin-4-yl)-2-[3-(6-phenyl-4-thieno[2,3-b]carbazol-9-yl-2-pyridinyl)phenyl]thieno[2,3-b]carbazole is sourced from PubChem (CID 135264964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).