About 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole
3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole (PubChem CID 122666242) has the molecular formula C60H36BrNS2
and a molecular weight of 914.99 g/mol. Its IUPAC name is 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole.
Molecular Properties
| Compound Name | 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole |
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| PubChem CID | 122666242 |
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| Molecular Formula | C60H36BrNS2 |
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| Molecular Weight | 914.99 g/mol |
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| Exact Mass | 913.15 |
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| IUPAC Name | 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole |
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| SMILES | Brc1cc(-c2cccc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c2)cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)c3c2sc2ccccc23)c1 |
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| InChI | InChI=1S/C60H36BrNS2/c61-45-33-43(32-44(34-45)48-27-26-47(59-51-20-6-9-23-57(51)64-60(48)59)42-25-29-58-53(36-42)50-19-5-8-22-56(50)63-58)40-15-11-13-38(31-40)37-12-10-14-39(30-37)41-24-28-55-52(35-41)49-18-4-7-21-54(49)62(55)46-16-2-1-3-17-46/h1-36H |
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| InChIKey | SWGVDRJVICDCNT-UHFFFAOYSA-N |
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| XLogP | 18.62 |
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| TPSA | 4.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 64 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 914.99 |
| LogP ≤ 5 | 18.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole (CID 122666242) is 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole is Brc1cc(-c2cccc(-c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)c3)c2)cc(-c2ccc(-c3ccc4sc5ccccc5c4c3)c3c2sc2ccccc23)c1.
What is the InChIKey of 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole?
The InChIKey is SWGVDRJVICDCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36BrNS2/c61-45-33-43(32-44(34-45)48-27-26-47(59-51-20-6-9-23-57(51)64-60(48)59)42-25-29-58-53(36-42)50-19-5-8-22-56(50)63-58)40-15-11-13-38(31-40)37-12-10-14-39(30-37)41-24-28-55-52(35-41)49-18-4-7-21-54(49)62(55)46-16-2-1-3-17-46/h1-36H.
What are the key properties of 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole?
3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole has a molecular weight of 914.99 g/mol, XLogP of 18.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-bromo-5-(1-dibenzothiophen-2-yldibenzothiophen-4-yl)phenyl]phenyl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 122666242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).