About [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane
[3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane (PubChem CID 139250075) has the molecular formula C31H27BF2N2O2S2
and a molecular weight of 572.51 g/mol. Its IUPAC name is [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane.
Molecular Properties
| Compound Name | [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane |
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| PubChem CID | 139250075 |
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| Molecular Formula | C31H27BF2N2O2S2 |
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| Molecular Weight | 572.51 g/mol |
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| Exact Mass | 572.16 |
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| IUPAC Name | [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane |
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| SMILES | CCc1ccc(C2=N/C(=C\c3c4ccc(OC)cc4c(-c4ccc(CC)s4)n3B(F)F)c3ccc(OC)cc32)s1 |
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| InChI | InChI=1S/C31H27BF2N2O2S2/c1-5-20-9-13-28(39-20)30-24-15-18(37-3)7-11-22(24)26(35-30)17-27-23-12-8-19(38-4)16-25(23)31(36(27)32(33)34)29-14-10-21(6-2)40-29/h7-17H,5-6H2,1-4H3/b26-17- |
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| InChIKey | NIASHXSNVMNIRD-ONUIUJJFSA-N |
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| XLogP | 8.69 |
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| TPSA | 35.75 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 572.51 |
| LogP ≤ 5 | 8.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane?
The IUPAC name of [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane (CID 139250075) is [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane.
What is the SMILES notation for [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane?
The canonical SMILES for [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane is CCc1ccc(C2=N/C(=C\c3c4ccc(OC)cc4c(-c4ccc(CC)s4)n3B(F)F)c3ccc(OC)cc32)s1.
What is the InChIKey of [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane?
The InChIKey is NIASHXSNVMNIRD-ONUIUJJFSA-N. The full InChI is InChI=1S/C31H27BF2N2O2S2/c1-5-20-9-13-28(39-20)30-24-15-18(37-3)7-11-22(24)26(35-30)17-27-23-12-8-19(38-4)16-25(23)31(36(27)32(33)34)29-14-10-21(6-2)40-29/h7-17H,5-6H2,1-4H3/b26-17-.
What are the key properties of [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane?
[3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane has a molecular weight of 572.51 g/mol, XLogP of 8.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-ethylthiophen-2-yl)-1-[(Z)-[3-(5-ethylthiophen-2-yl)-5-methoxyisoindol-1-ylidene]methyl]-5-methoxyisoindol-2-yl]-difluoroborane is sourced from PubChem (CID 139250075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).