About 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid
3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid (PubChem CID 158857105) has the molecular formula C85H87BBr2O6S3
and a molecular weight of 1471.45 g/mol. Its IUPAC name is 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid.
Molecular Properties
| Compound Name | 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid |
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| PubChem CID | 158857105 |
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| Molecular Formula | C85H87BBr2O6S3 |
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| Molecular Weight | 1471.45 g/mol |
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| Exact Mass | 1468.41 |
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| IUPAC Name | 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid |
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| SMILES | Brc1csc2ccccc12.CC.CC.CC.CC.CCc1sc2ccccc2c1-c1ccc(-c2ccc(O)cc2)cc1.COc1ccc(-c2ccc(-c3csc4ccccc34)cc2)cc1.COc1ccc(-c2ccc(B(O)O)cc2)cc1.COc1ccc(-c2ccc(Br)cc2)cc1 |
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| InChI | InChI=1S/C22H18OS.C21H16OS.C13H13BO3.C13H11BrO.C8H5BrS.4C2H6/c1-2-20-22(19-5-3-4-6-21(19)24-20)17-9-7-15(8-10-17)16-11-13-18(23)14-12-16;1-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)20-14-23-21-5-3-2-4-19(20)21;1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16;1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10;9-7-5-10-8-4-2-1-3-6(7)8;4*1-2/h3-14,23H,2H2,1H3;2-14H,1H3;2-9,15-16H,1H3;2-9H,1H3;1-5H;4*1-2H3 |
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| InChIKey | JAERAZGJWOCYFJ-UHFFFAOYSA-N |
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| XLogP | 25.68 |
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| TPSA | 88.38 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 97 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 1471.45 |
| LogP ≤ 5 | 25.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid?
The IUPAC name of 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid (CID 158857105) is 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid.
What is the SMILES notation for 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid?
The canonical SMILES for 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid is Brc1csc2ccccc12.CC.CC.CC.CC.CCc1sc2ccccc2c1-c1ccc(-c2ccc(O)cc2)cc1.COc1ccc(-c2ccc(-c3csc4ccccc34)cc2)cc1.COc1ccc(-c2ccc(B(O)O)cc2)cc1.COc1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid?
The InChIKey is JAERAZGJWOCYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18OS.C21H16OS.C13H13BO3.C13H11BrO.C8H5BrS.4C2H6/c1-2-20-22(19-5-3-4-6-21(19)24-20)17-9-7-15(8-10-17)16-11-13-18(23)14-12-16;1-22-18-12-10-16(11-13-18)15-6-8-17(9-7-15)20-14-23-21-5-3-2-4-19(20)21;1-17-13-8-4-11(5-9-13)10-2-6-12(7-3-10)14(15)16;1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10;9-7-5-10-8-4-2-1-3-6(7)8;4*1-2/h3-14,23H,2H2,1H3;2-14H,1H3;2-9,15-16H,1H3;2-9H,1H3;1-5H;4*1-2H3.
What are the key properties of 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid?
3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid has a molecular weight of 1471.45 g/mol, XLogP of 25.68, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-benzothiophene;1-bromo-4-(4-methoxyphenyl)benzene;ethane;4-[4-(2-ethyl-1-benzothiophen-3-yl)phenyl]phenol;3-[4-(4-methoxyphenyl)phenyl]-1-benzothiophene;[4-(4-methoxyphenyl)phenyl]boronic acid is sourced from PubChem (CID 158857105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).