About 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole
3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole (PubChem CID 90089583) has the molecular formula C45H32BrNSSi
and a molecular weight of 726.82 g/mol. Its IUPAC name is 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole.
Molecular Properties
| Compound Name | 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole |
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| PubChem CID | 90089583 |
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| Molecular Formula | C45H32BrNSSi |
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| Molecular Weight | 726.82 g/mol |
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| Exact Mass | 725.12 |
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| IUPAC Name | 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole |
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| SMILES | Cc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1 |
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| InChI | InChI=1S/C45H32BrNSSi/c1-27-8-20-42-38(22-27)39-24-30(13-21-43(39)48-42)29-12-18-40-36(23-29)37-26-32(46)14-19-41(37)47(40)33-15-9-28(10-16-33)31-11-17-35-34-6-4-5-7-44(34)49(2,3)45(35)25-31/h4-26H,1-3H3 |
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| InChIKey | GUNHAOYKCVTOLO-UHFFFAOYSA-N |
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| XLogP | 12.36 |
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| TPSA | 4.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 726.82 |
| LogP ≤ 5 | 12.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole?
The IUPAC name of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole (CID 90089583) is 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole.
What is the SMILES notation for 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole?
The canonical SMILES for 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole is Cc1ccc2sc3ccc(-c4ccc5c(c4)c4cc(Br)ccc4n5-c4ccc(-c5ccc6c(c5)[Si](C)(C)c5ccccc5-6)cc4)cc3c2c1.
What is the InChIKey of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole?
The InChIKey is GUNHAOYKCVTOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32BrNSSi/c1-27-8-20-42-38(22-27)39-24-30(13-21-43(39)48-42)29-12-18-40-36(23-29)37-26-32(46)14-19-41(37)47(40)33-15-9-28(10-16-33)31-11-17-35-34-6-4-5-7-44(34)49(2,3)45(35)25-31/h4-26H,1-3H3.
What are the key properties of 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole?
3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole has a molecular weight of 726.82 g/mol, XLogP of 12.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[4-(5,5-dimethylbenzo[b][1]benzosilol-3-yl)phenyl]-6-(8-methyldibenzothiophen-2-yl)carbazole is sourced from PubChem (CID 90089583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).