About tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane
tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane (PubChem CID 54131123) has the molecular formula C44H54O3Si2
and a molecular weight of 687.09 g/mol. Its IUPAC name is tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane.
Molecular Properties
| Compound Name | tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane |
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| PubChem CID | 54131123 |
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| Molecular Formula | C44H54O3Si2 |
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| Molecular Weight | 687.09 g/mol |
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| Exact Mass | 686.36 |
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| IUPAC Name | tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane |
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| SMILES | C=CCOC1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=CC)C(=C)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
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| InChI | InChI=1S/C44H54O3Si2/c1-10-32-45-42-40(46-48(43(4,5)6,36-24-16-12-17-25-36)37-26-18-13-19-27-37)33-35(11-2)34(3)41(42)47-49(44(7,8)9,38-28-20-14-21-29-38)39-30-22-15-23-31-39/h10-31,40-42H,1,3,32-33H2,2,4-9H3 |
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| InChIKey | OWMIFQLWAMJBJJ-UHFFFAOYSA-N |
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| XLogP | 8.35 |
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| TPSA | 27.69 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 49 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 687.09 |
| LogP ≤ 5 | 8.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane?
The IUPAC name of tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane (CID 54131123) is tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane.
What is the SMILES notation for tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane?
The canonical SMILES for tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane is C=CCOC1C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC(=CC)C(=C)C1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane?
The InChIKey is OWMIFQLWAMJBJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O3Si2/c1-10-32-45-42-40(46-48(43(4,5)6,36-24-16-12-17-25-36)37-26-18-13-19-27-37)33-35(11-2)34(3)41(42)47-49(44(7,8)9,38-28-20-14-21-29-38)39-30-22-15-23-31-39/h10-31,40-42H,1,3,32-33H2,2,4-9H3.
What are the key properties of tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane?
tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane has a molecular weight of 687.09 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[tert-butyl(diphenyl)silyl]oxy-5-ethylidene-4-methylidene-2-prop-2-enoxycyclohexyl]oxy-diphenylsilane is sourced from PubChem (CID 54131123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).