About N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine
N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine (PubChem CID 155617606) has the molecular formula C43H27FN3OS+
and a molecular weight of 652.77 g/mol. Its IUPAC name is N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine.
Molecular Properties
| Compound Name | N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine |
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| PubChem CID | 155617606 |
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| Molecular Formula | C43H27FN3OS+ |
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| Molecular Weight | 652.77 g/mol |
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| Exact Mass | 652.19 |
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| IUPAC Name | N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine |
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| SMILES | Fc1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)sc4c6ccccc6oc54)ccc32)cc1 |
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| InChI | InChI=1S/C43H27FN3OS/c44-28-14-16-30(17-15-28)47-38-12-6-4-10-34(38)37-26-32(19-21-39(37)47)46(31-22-24-45(25-23-31)29-8-2-1-3-9-29)33-18-20-36-41(27-33)49-43-35-11-5-7-13-40(35)48-42(36)43/h1-27H/q+1 |
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| InChIKey | DVNAJIUGZPZHFZ-UHFFFAOYSA-N |
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| XLogP | 11.78 |
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| TPSA | 25.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 652.77 |
| LogP ≤ 5 | 11.78 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?
The IUPAC name of N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine (CID 155617606) is N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine.
What is the SMILES notation for N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?
The canonical SMILES for N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine is Fc1ccc(-n2c3ccccc3c3cc(N(c4cc[n+](-c5ccccc5)cc4)c4ccc5c(c4)sc4c6ccccc6oc54)ccc32)cc1.
What is the InChIKey of N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?
The InChIKey is DVNAJIUGZPZHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27FN3OS/c44-28-14-16-30(17-15-28)47-38-12-6-4-10-34(38)37-26-32(19-21-39(37)47)46(31-22-24-45(25-23-31)29-8-2-1-3-9-29)33-18-20-36-41(27-33)49-43-35-11-5-7-13-40(35)48-42(36)43/h1-27H/q+1.
What are the key properties of N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine?
N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine has a molecular weight of 652.77 g/mol, XLogP of 11.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-([1]benzothiolo[3,2-b][1]benzofuran-2-yl)-9-(4-fluorophenyl)-N-(1-phenylpyridin-1-ium-4-yl)carbazol-3-amine is sourced from PubChem (CID 155617606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).