About 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine
8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine (PubChem CID 118259371) has the molecular formula C75H45N7S
and a molecular weight of 1076.30 g/mol. Its IUPAC name is 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine.
Molecular Properties
| Compound Name | 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine |
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| PubChem CID | 118259371 |
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| Molecular Formula | C75H45N7S |
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| Molecular Weight | 1076.30 g/mol |
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| Exact Mass | 1075.35 |
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| IUPAC Name | 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine |
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| SMILES | c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-c5ccc6sc7ccncc7c6c5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)ccc32)cc1 |
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| InChI | InChI=1S/C75H45N7S/c1-3-15-51(16-4-1)79-64-23-11-7-19-53(64)57-39-46(27-32-68(57)79)48-29-34-70-59(41-48)55-21-9-13-25-66(55)81(70)74-44-63(50-31-36-72-61(43-50)62-45-76-38-37-73(62)83-72)77-75(78-74)82-67-26-14-10-22-56(67)60-42-49(30-35-71(60)82)47-28-33-69-58(40-47)54-20-8-12-24-65(54)80(69)52-17-5-2-6-18-52/h1-45H |
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| InChIKey | NJHLSRULZJRXHR-UHFFFAOYSA-N |
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| XLogP | 19.63 |
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| TPSA | 58.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 83 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1076.30 |
| LogP ≤ 5 | 19.63 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine?
The IUPAC name of 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine (CID 118259371) is 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine.
What is the SMILES notation for 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine?
The canonical SMILES for 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cc(-c5ccc6sc7ccncc7c6c5)nc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)ccc65)n4)ccc32)cc1.
What is the InChIKey of 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine?
The InChIKey is NJHLSRULZJRXHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H45N7S/c1-3-15-51(16-4-1)79-64-23-11-7-19-53(64)57-39-46(27-32-68(57)79)48-29-34-70-59(41-48)55-21-9-13-25-66(55)81(70)74-44-63(50-31-36-72-61(43-50)62-45-76-38-37-73(62)83-72)77-75(78-74)82-67-26-14-10-22-56(67)60-42-49(30-35-71(60)82)47-28-33-69-58(40-47)54-20-8-12-24-65(54)80(69)52-17-5-2-6-18-52/h1-45H.
What are the key properties of 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine?
8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine has a molecular weight of 1076.30 g/mol, XLogP of 19.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,6-bis[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]-[1]benzothiolo[3,2-c]pyridine is sourced from PubChem (CID 118259371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).