About 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline (PubChem CID 66585231) has the molecular formula C54H34FN3S
and a molecular weight of 775.95 g/mol. Its IUPAC name is 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline.
Molecular Properties
| Compound Name | 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline |
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| PubChem CID | 66585231 |
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| Molecular Formula | C54H34FN3S |
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| Molecular Weight | 775.95 g/mol |
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| Exact Mass | 775.25 |
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| IUPAC Name | 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline |
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| SMILES | Fc1ccc(N(c2ccc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1 |
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| InChI | InChI=1S/C54H34FN3S/c55-37-21-27-39(28-22-37)56(40-29-31-42(32-30-40)57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)38-23-17-35(18-24-38)36-19-25-41(26-20-36)58-51-15-7-3-11-45(51)47-34-54-48(33-52(47)58)46-12-4-8-16-53(46)59-54/h1-34H |
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| InChIKey | ODKCEXJGPIHDPO-UHFFFAOYSA-N |
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| XLogP | 15.52 |
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| TPSA | 13.10 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 775.95 |
| LogP ≤ 5 | 15.52 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline?
The IUPAC name of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline (CID 66585231) is 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline.
What is the SMILES notation for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline?
The canonical SMILES for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline is Fc1ccc(N(c2ccc(-c3ccc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc3)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline?
The InChIKey is ODKCEXJGPIHDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34FN3S/c55-37-21-27-39(28-22-37)56(40-29-31-42(32-30-40)57-49-13-5-1-9-43(49)44-10-2-6-14-50(44)57)38-23-17-35(18-24-38)36-19-25-41(26-20-36)58-51-15-7-3-11-45(51)47-34-54-48(33-52(47)58)46-12-4-8-16-53(46)59-54/h1-34H.
What are the key properties of 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline?
4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline has a molecular weight of 775.95 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 66585231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).