6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione

C44H66O4Si4 — CID 102086374

IUPAC6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione
SMILESCC[Si](C#CC(=O)C#CC(C#CC(C#CC(=O)C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)OC)(C#C[Si](CC)(CC)CC)OC)(CC)CC
InChIInChI=1S/C44H66O4Si4/c1-15-49(16-2,17-3)37-29-41(45)27-31-43(47-13,35-39-51(21-7,22-8)23-9)33-34-44(48-14,36-40-52(24-10,25-11)26-12)32-28-42(46)30-38-50(18-4,19-5)20-6/h15-26H2,1-14H3
InChIKeyQLRXEGNWYIXWDW-UHFFFAOYSA-N
MW771.35 g/mol
LogP9.11
Rot. Bonds14

About 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione

6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione (PubChem CID 102086374) has the molecular formula C44H66O4Si4 and a molecular weight of 771.35 g/mol. Its IUPAC name is 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione.

Molecular Properties

Compound Name6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione
PubChem CID102086374
Molecular FormulaC44H66O4Si4
Molecular Weight771.35 g/mol
Exact Mass770.40
IUPAC Name6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione
SMILESCC[Si](C#CC(=O)C#CC(C#CC(C#CC(=O)C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)OC)(C#C[Si](CC)(CC)CC)OC)(CC)CC
InChIInChI=1S/C44H66O4Si4/c1-15-49(16-2,17-3)37-29-41(45)27-31-43(47-13,35-39-51(21-7,22-8)23-9)33-34-44(48-14,36-40-52(24-10,25-11)26-12)32-28-42(46)30-38-50(18-4,19-5)20-6/h15-26H2,1-14H3
InChIKeyQLRXEGNWYIXWDW-UHFFFAOYSA-N
XLogP9.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.35
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tri(propan-2-yl)-[2-[1,6,11,16-tetramethoxy-6,11,16-tris[2-tri(propan-2-yl)silylethynyl]cycloicosa-2,4,7,9,12,14,17,19-octayn-1-yl]ethynyl]silane
CID 12036890
[(3R)-3,8-diethynyl-3,8-dimethoxy-10-tri(propan-2-yl)silyldeca-1,4,6,9-tetraynyl]-tri(propan-2-yl)silane
CID 134885025
4,7,13,16-Tetramethoxy-1,4,7,10,13,16-hexakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayne-1,10-diol
CID 138971021
[3,8-Dimethoxy-3,8-bis(2-triethylsilylethynyl)-10-tri(propan-2-yl)silyldeca-1,4,6,9-tetraynyl]-tri(propan-2-yl)silane
CID 12036887
[3,8-Diethynyl-3,8-dimethoxy-10-tri(propan-2-yl)silyldeca-1,4,6,9-tetraynyl]-tri(propan-2-yl)silane
CID 12036888
Triethyl-[2-[1,4,7,10,13,16-hexamethoxy-4,7,10,13,16-pentakis(2-triethylsilylethynyl)cyclooctadeca-2,5,8,11,14,17-hexayn-1-yl]ethynyl]silane
CID 102086365
Triethyl-[3-ethynyl-3,6-dimethoxy-11-triethylsilyl-6-(2-triethylsilylethynyl)undeca-1,4,7,10-tetraynyl]silane
CID 102086375

Frequently Asked Questions

What is the IUPAC name of 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione?
The IUPAC name of 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione (CID 102086374) is 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione.
What is the SMILES notation for 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione?
The canonical SMILES for 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione is CC[Si](C#CC(=O)C#CC(C#CC(C#CC(=O)C#C[Si](CC)(CC)CC)(C#C[Si](CC)(CC)CC)OC)(C#C[Si](CC)(CC)CC)OC)(CC)CC.
What is the InChIKey of 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione?
The InChIKey is QLRXEGNWYIXWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66O4Si4/c1-15-49(16-2,17-3)37-29-41(45)27-31-43(47-13,35-39-51(21-7,22-8)23-9)33-34-44(48-14,36-40-52(24-10,25-11)26-12)32-28-42(46)30-38-50(18-4,19-5)20-6/h15-26H2,1-14H3.
What are the key properties of 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione?
6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione has a molecular weight of 771.35 g/mol, XLogP of 9.11, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-dimethoxy-1,14-bis(triethylsilyl)-6,9-bis(2-triethylsilylethynyl)tetradeca-1,4,7,10,13-pentayne-3,12-dione is sourced from PubChem (CID 102086374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).