About 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde
5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde (PubChem CID 59403659) has the molecular formula C57H71NO2S3
and a molecular weight of 898.40 g/mol. Its IUPAC name is 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde.
Molecular Properties
| Compound Name | 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde |
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| PubChem CID | 59403659 |
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| Molecular Formula | C57H71NO2S3 |
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| Molecular Weight | 898.40 g/mol |
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| Exact Mass | 897.46 |
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| IUPAC Name | 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde |
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| SMILES | CCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(C=O)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1 |
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| InChI | InChI=1S/C57H71NO2S3/c1-6-11-15-19-23-43-35-48(40-59)61-56(43)53-39-45(25-21-17-13-8-3)57(63-53)54-38-44(24-20-16-12-7-2)55(62-54)46-29-33-52-50(37-46)49-36-42(28-32-51(49)58(52)10-5)41-26-30-47(31-27-41)60-34-22-18-14-9-4/h26-33,35-40H,6-25,34H2,1-5H3 |
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| InChIKey | OSQRLEORWFUUTG-UHFFFAOYSA-N |
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| XLogP | 18.81 |
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| TPSA | 31.23 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 63 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 898.40 |
| LogP ≤ 5 | 18.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde (CID 59403659) is 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde is CCCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4sc(-c5sc(-c6sc(C=O)cc6CCCCCC)cc5CCCCCC)cc4CCCCCC)ccc2n3CC)cc1.
What is the InChIKey of 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
The InChIKey is OSQRLEORWFUUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H71NO2S3/c1-6-11-15-19-23-43-35-48(40-59)61-56(43)53-39-45(25-21-17-13-8-3)57(63-53)54-38-44(24-20-16-12-7-2)55(62-54)46-29-33-52-50(37-46)49-36-42(28-32-51(49)58(52)10-5)41-26-30-47(31-27-41)60-34-22-18-14-9-4/h26-33,35-40H,6-25,34H2,1-5H3.
What are the key properties of 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde?
5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde has a molecular weight of 898.40 g/mol, XLogP of 18.81, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-[9-ethyl-6-(4-hexoxyphenyl)carbazol-3-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-4-hexylthiophene-2-carbaldehyde is sourced from PubChem (CID 59403659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).