About dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde
dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde (PubChem CID 162188594) has the molecular formula C35H39BrK2O6Si2
and a molecular weight of 769.96 g/mol. Its IUPAC name is dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde.
Molecular Properties
| Compound Name | dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde |
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| PubChem CID | 162188594 |
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| Molecular Formula | C35H39BrK2O6Si2 |
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| Molecular Weight | 769.96 g/mol |
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| Exact Mass | 768.07 |
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| IUPAC Name | dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde |
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| SMILES | C#C[Si](C)(C)C.CC#Cc1ccc(C=O)cc1.C[Si](C)(C)C#Cc1ccc(C=O)cc1.O=CO[O-].O=Cc1ccc(Br)cc1.[H-].[K+].[K+] |
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| InChI | InChI=1S/C12H14OSi.C10H8O.C7H5BrO.C5H10Si.CH2O3.2K.H/c1-14(2,3)9-8-11-4-6-12(10-13)7-5-11;1-2-3-9-4-6-10(8-11)7-5-9;8-7-3-1-6(5-9)2-4-7;1-5-6(2,3)4;2-1-4-3;;;/h4-7,10H,1-3H3;4-8H,1H3;1-5H;1H,2-4H3;1,3H;;;/q;;;;;2*+1;-1/p-1 |
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| InChIKey | KCWDBESLBSQXIX-UHFFFAOYSA-M |
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| XLogP | 0.91 |
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| TPSA | 100.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 769.96 |
| LogP ≤ 5 | 0.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde?
The IUPAC name of dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde (CID 162188594) is dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde.
What is the SMILES notation for dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde?
The canonical SMILES for dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde is C#C[Si](C)(C)C.CC#Cc1ccc(C=O)cc1.C[Si](C)(C)C#Cc1ccc(C=O)cc1.O=CO[O-].O=Cc1ccc(Br)cc1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde?
The InChIKey is KCWDBESLBSQXIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14OSi.C10H8O.C7H5BrO.C5H10Si.CH2O3.2K.H/c1-14(2,3)9-8-11-4-6-12(10-13)7-5-11;1-2-3-9-4-6-10(8-11)7-5-9;8-7-3-1-6(5-9)2-4-7;1-5-6(2,3)4;2-1-4-3;;;/h4-7,10H,1-3H3;4-8H,1H3;1-5H;1H,2-4H3;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde?
dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde has a molecular weight of 769.96 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-bromobenzaldehyde;ethynyl(trimethyl)silane;hydride;oxido formate;4-prop-1-ynylbenzaldehyde;4-(2-trimethylsilylethynyl)benzaldehyde is sourced from PubChem (CID 162188594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).