About (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile
(Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile (PubChem CID 101198615) has the molecular formula C33H57NSi3
and a molecular weight of 552.08 g/mol. Its IUPAC name is (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile.
Molecular Properties
| Compound Name | (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile |
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| PubChem CID | 101198615 |
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| Molecular Formula | C33H57NSi3 |
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| Molecular Weight | 552.08 g/mol |
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| Exact Mass | 551.38 |
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| IUPAC Name | (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile |
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| SMILES | CC[Si](C#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(/C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)(CC)CC |
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| InChI | InChI=1S/C33H57NSi3/c1-16-35(17-2,18-3)22-19-32(20-23-36(26(4)5,27(6)7)28(8)9)33(25-34)21-24-37(29(10)11,30(12)13)31(14)15/h26-31H,16-18H2,1-15H3/b33-32- |
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| InChIKey | HNKIUJDMDZAGCV-KARKAFJISA-N |
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| XLogP | 10.30 |
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| TPSA | 23.79 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.08 |
| LogP ≤ 5 | 10.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
The IUPAC name of (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile (CID 101198615) is (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile.
What is the SMILES notation for (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
The canonical SMILES for (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile is CC[Si](C#C/C(C#C[Si](C(C)C)(C(C)C)C(C)C)=C(/C#N)C#C[Si](C(C)C)(C(C)C)C(C)C)(CC)CC.
What is the InChIKey of (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
The InChIKey is HNKIUJDMDZAGCV-KARKAFJISA-N. The full InChI is InChI=1S/C33H57NSi3/c1-16-35(17-2,18-3)22-19-32(20-23-36(26(4)5,27(6)7)28(8)9)33(25-34)21-24-37(29(10)11,30(12)13)31(14)15/h26-31H,16-18H2,1-15H3/b33-32-.
What are the key properties of (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile?
(Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile has a molecular weight of 552.08 g/mol, XLogP of 10.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-triethylsilylethynyl)-5-tri(propan-2-yl)silyl-2-[2-tri(propan-2-yl)silylethynyl]pent-2-en-4-ynenitrile is sourced from PubChem (CID 101198615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).