About [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane
[4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane (PubChem CID 157359151) has the molecular formula C47H48FNO4S2Si
and a molecular weight of 802.12 g/mol. Its IUPAC name is [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane.
Molecular Properties
| Compound Name | [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane |
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| PubChem CID | 157359151 |
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| Molecular Formula | C47H48FNO4S2Si |
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| Molecular Weight | 802.12 g/mol |
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| Exact Mass | 801.28 |
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| IUPAC Name | [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane |
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| SMILES | CCCO[Si](OCCC)(OCCC)c1ccc(C#Cc2ccc(-c3sc(-c4ccc5c(c4)c4cc(OCC)ccc4n5Cc4ccccc4F)cc3C)s2)cc1 |
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| InChI | InChI=1S/C47H48FNO4S2Si/c1-6-26-51-56(52-27-7-2,53-28-8-3)39-21-15-34(16-22-39)14-19-38-20-25-45(54-38)47-33(5)29-46(55-47)35-17-23-43-40(30-35)41-31-37(50-9-4)18-24-44(41)49(43)32-36-12-10-11-13-42(36)48/h10-13,15-18,20-25,29-31H,6-9,26-28,32H2,1-5H3 |
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| InChIKey | YQDCCFRNKOSQMK-UHFFFAOYSA-N |
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| XLogP | 11.97 |
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| TPSA | 41.85 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 56 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 802.12 |
| LogP ≤ 5 | 11.97 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane with MolForge
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane?
The IUPAC name of [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane (CID 157359151) is [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane.
What is the SMILES notation for [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane?
The canonical SMILES for [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane is CCCO[Si](OCCC)(OCCC)c1ccc(C#Cc2ccc(-c3sc(-c4ccc5c(c4)c4cc(OCC)ccc4n5Cc4ccccc4F)cc3C)s2)cc1.
What is the InChIKey of [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane?
The InChIKey is YQDCCFRNKOSQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48FNO4S2Si/c1-6-26-51-56(52-27-7-2,53-28-8-3)39-21-15-34(16-22-39)14-19-38-20-25-45(54-38)47-33(5)29-46(55-47)35-17-23-43-40(30-35)41-31-37(50-9-4)18-24-44(41)49(43)32-36-12-10-11-13-42(36)48/h10-13,15-18,20-25,29-31H,6-9,26-28,32H2,1-5H3.
What are the key properties of [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane?
[4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane has a molecular weight of 802.12 g/mol, XLogP of 11.97, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[5-[5-[6-ethoxy-9-[(2-fluorophenyl)methyl]carbazol-3-yl]-3-methylthiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-tripropoxysilane is sourced from PubChem (CID 157359151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).