2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
C80H122BIN8O12Si6 — CID 159536647
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
SMILESCOc1cc(-c2ccc3c(-c4nc5ccccc5n4COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c3c2)c(C)cc1OCOCC[Si](C)(C)C.COc1cc(B(O)O)c(C)cc1OCOCC[Si](C)(C)C.C[Si](C)(C)CCOCn1nc(-c2nc3ccccc3n2COCC[Si](C)(C)C)c2ccc(I)cc21
InChIInChI=1S/C40H60N4O5Si3.C26H37IN4O2Si2.C14H25BO5Si/c1-30-24-38(49-29-48-20-23-52(9,10)11)37(45-2)26-33(30)31-16-17-32-36(25-31)44(28-47-19-22-51(6,7)8)42-39(32)40-41-34-14-12-13-15-35(34)43(40)27-46-18-21-50(3,4)5;1-34(2,3)15-13-32-18-30-23-10-8-7-9-22(23)28-26(30)25-21-12-11-20(27)17-24(21)31(29-25)19-33-14-16-35(4,5)6;1-11-8-14(13(18-2)9-12(11)15(16)17)20-10-19-6-7-21(3,4)5/h12-17,24-26H,18-23,27-29H2,1-11H3;7-12,17H,13-16,18-19H2,1-6H3;8-9,16-17H,6-7,10H2,1-5H3
InChIKeyMDRGYLSFWOLUAU-UHFFFAOYSA-N
MW1694.13 g/mol
LogP19.01
Rot. Bonds38
About 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane
2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane (PubChem CID 159536647) has the molecular formula C80H122BIN8O12Si6 and a molecular weight of 1694.13 g/mol. Its IUPAC name is 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane.
Molecular Properties
| Compound Name | 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane |
|---|---|
| PubChem CID | 159536647 |
| Molecular Formula | C80H122BIN8O12Si6 |
| Molecular Weight | 1694.13 g/mol |
| Exact Mass | 1692.69 |
| IUPAC Name | 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane |
| SMILES | COc1cc(-c2ccc3c(-c4nc5ccccc5n4COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c3c2)c(C)cc1OCOCC[Si](C)(C)C.COc1cc(B(O)O)c(C)cc1OCOCC[Si](C)(C)C.C[Si](C)(C)CCOCn1nc(-c2nc3ccccc3n2COCC[Si](C)(C)C)c2ccc(I)cc21 |
| InChI | InChI=1S/C40H60N4O5Si3.C26H37IN4O2Si2.C14H25BO5Si/c1-30-24-38(49-29-48-20-23-52(9,10)11)37(45-2)26-33(30)31-16-17-32-36(25-31)44(28-47-19-22-51(6,7)8)42-39(32)40-41-34-14-12-13-15-35(34)43(40)27-46-18-21-50(3,4)5;1-34(2,3)15-13-32-18-30-23-10-8-7-9-22(23)28-26(30)25-21-12-11-20(27)17-24(21)31(29-25)19-33-14-16-35(4,5)6;1-11-8-14(13(18-2)9-12(11)15(16)17)20-10-19-6-7-21(3,4)5/h12-17,24-26H,18-23,27-29H2,1-11H3;7-12,17H,13-16,18-19H2,1-6H3;8-9,16-17H,6-7,10H2,1-5H3 |
| InChIKey | MDRGYLSFWOLUAU-UHFFFAOYSA-N |
| XLogP | 19.01 |
| TPSA | 204.04 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 108 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1694.13 |
| LogP ≤ 5 | 19.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane (CID 159536647) is 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane is COc1cc(-c2ccc3c(-c4nc5ccccc5n4COCC[Si](C)(C)C)nn(COCC[Si](C)(C)C)c3c2)c(C)cc1OCOCC[Si](C)(C)C.COc1cc(B(O)O)c(C)cc1OCOCC[Si](C)(C)C.C[Si](C)(C)CCOCn1nc(-c2nc3ccccc3n2COCC[Si](C)(C)C)c2ccc(I)cc21.
What is the InChIKey of 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is MDRGYLSFWOLUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N4O5Si3.C26H37IN4O2Si2.C14H25BO5Si/c1-30-24-38(49-29-48-20-23-52(9,10)11)37(45-2)26-33(30)31-16-17-32-36(25-31)44(28-47-19-22-51(6,7)8)42-39(32)40-41-34-14-12-13-15-35(34)43(40)27-46-18-21-50(3,4)5;1-34(2,3)15-13-32-18-30-23-10-8-7-9-22(23)28-26(30)25-21-12-11-20(27)17-24(21)31(29-25)19-33-14-16-35(4,5)6;1-11-8-14(13(18-2)9-12(11)15(16)17)20-10-19-6-7-21(3,4)5/h12-17,24-26H,18-23,27-29H2,1-11H3;7-12,17H,13-16,18-19H2,1-6H3;8-9,16-17H,6-7,10H2,1-5H3.
What are the key properties of 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane?
2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 1694.13 g/mol, XLogP of 19.01, 38 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-iodo-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane;[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]boronic acid;2-[[6-[5-methoxy-2-methyl-4-(2-trimethylsilylethoxymethoxy)phenyl]-3-[1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]indazol-1-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 159536647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159536647 — identifiers, structure, computed properties (public domain)
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