About 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole
9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole (PubChem CID 59403679) has the molecular formula C56H71NOS3
and a molecular weight of 870.39 g/mol. Its IUPAC name is 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole.
Molecular Properties
| Compound Name | 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole |
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| PubChem CID | 59403679 |
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| Molecular Formula | C56H71NOS3 |
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| Molecular Weight | 870.39 g/mol |
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| Exact Mass | 869.47 |
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| IUPAC Name | 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole |
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| SMILES | CCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sccc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1 |
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| InChI | InChI=1S/C56H71NOS3/c1-6-11-15-19-23-42-34-36-59-55(42)52-40-45(25-21-17-13-8-3)56(61-52)53-39-44(24-20-16-12-7-2)54(60-53)46-29-33-51-49(38-46)48-37-43(28-32-50(48)57(51)10-5)41-26-30-47(31-27-41)58-35-22-18-14-9-4/h26-34,36-40H,6-25,35H2,1-5H3 |
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| InChIKey | STTZWXKIFFJLGV-UHFFFAOYSA-N |
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| XLogP | 18.99 |
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| TPSA | 14.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 26 |
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| Heavy Atoms | 61 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 870.39 |
| LogP ≤ 5 | 18.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole?
The IUPAC name of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole (CID 59403679) is 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole.
What is the SMILES notation for 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole?
The canonical SMILES for 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole is CCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sccc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1.
What is the InChIKey of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole?
The InChIKey is STTZWXKIFFJLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H71NOS3/c1-6-11-15-19-23-42-34-36-59-55(42)52-40-45(25-21-17-13-8-3)56(61-52)53-39-44(24-20-16-12-7-2)54(60-53)46-29-33-51-49(38-46)48-37-43(28-32-50(48)57(51)10-5)41-26-30-47(31-27-41)58-35-22-18-14-9-4/h26-34,36-40H,6-25,35H2,1-5H3.
What are the key properties of 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole?
9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole has a molecular weight of 870.39 g/mol, XLogP of 18.99, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3-(4-hexoxyphenyl)-6-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]carbazole is sourced from PubChem (CID 59403679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).