About 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole
1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole (PubChem CID 100945116) has the molecular formula C64H67N3O3S4
and a molecular weight of 1054.53 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole.
Molecular Properties
| Compound Name | 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole |
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| PubChem CID | 100945116 |
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| Molecular Formula | C64H67N3O3S4 |
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| Molecular Weight | 1054.53 g/mol |
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| Exact Mass | 1053.41 |
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| IUPAC Name | 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole |
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| SMILES | CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)n5-c5ccc(OCCCCCC)cc5)s4)n3-c3ccc(OCCCCCC)cc3)s2)cc1 |
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| InChI | InChI=1S/C64H67N3O3S4/c1-4-7-10-13-42-68-50-26-20-47(21-27-50)65-53(59-18-16-45-71-59)32-34-55(65)61-38-40-63(73-61)57-36-37-58(67(57)49-24-30-52(31-25-49)70-44-15-12-9-6-3)64-41-39-62(74-64)56-35-33-54(60-19-17-46-72-60)66(56)48-22-28-51(29-23-48)69-43-14-11-8-5-2/h16-41,45-46H,4-15,42-44H2,1-3H3 |
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| InChIKey | OINFKLCCHUOWDU-UHFFFAOYSA-N |
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| XLogP | 20.18 |
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| TPSA | 42.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 27 |
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| Heavy Atoms | 74 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1054.53 |
| LogP ≤ 5 | 20.18 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole?
The IUPAC name of 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole (CID 100945116) is 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole.
What is the SMILES notation for 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole?
The canonical SMILES for 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole is CCCCCCOc1ccc(-n2c(-c3cccs3)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6cccs6)n5-c5ccc(OCCCCCC)cc5)s4)n3-c3ccc(OCCCCCC)cc3)s2)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole?
The InChIKey is OINFKLCCHUOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H67N3O3S4/c1-4-7-10-13-42-68-50-26-20-47(21-27-50)65-53(59-18-16-45-71-59)32-34-55(65)61-38-40-63(73-61)57-36-37-58(67(57)49-24-30-52(31-25-49)70-44-15-12-9-6-3)64-41-39-62(74-64)56-35-33-54(60-19-17-46-72-60)66(56)48-22-28-51(29-23-48)69-43-14-11-8-5-2/h16-41,45-46H,4-15,42-44H2,1-3H3.
What are the key properties of 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole?
1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole has a molecular weight of 1054.53 g/mol, XLogP of 20.18, 27 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-2,5-bis[5-[1-(4-hexoxyphenyl)-5-thiophen-2-ylpyrrol-2-yl]thiophen-2-yl]pyrrole is sourced from PubChem (CID 100945116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).