[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane

C31H48Si2 — CID 102353048

IUPAC[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane
SMILESC=CC(C#CC12CC3CC(CC(C3)C1)C2)(C#C[Si](CC)(CC)CC)C#C[Si](CC)(CC)CC
InChIInChI=1S/C31H48Si2/c1-8-30(17-19-32(9-2,10-3)11-4,18-20-33(12-5,13-6)14-7)15-16-31-24-27-21-28(25-31)23-29(22-27)26-31/h8,27-29H,1,9-14,21-26H2,2-7H3
InChIKeyNOWGHCFJSYEJEP-UHFFFAOYSA-N
MW476.90 g/mol
LogP8.48
Rot. Bonds7

About [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane

[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane (PubChem CID 102353048) has the molecular formula C31H48Si2 and a molecular weight of 476.90 g/mol. Its IUPAC name is [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane.

Molecular Properties

Compound Name[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane
PubChem CID102353048
Molecular FormulaC31H48Si2
Molecular Weight476.90 g/mol
Exact Mass476.33
IUPAC Name[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane
SMILESC=CC(C#CC12CC3CC(CC(C3)C1)C2)(C#C[Si](CC)(CC)CC)C#C[Si](CC)(CC)CC
InChIInChI=1S/C31H48Si2/c1-8-30(17-19-32(9-2,10-3)11-4,18-20-33(12-5,13-6)14-7)15-16-31-24-27-21-28(25-31)23-29(22-27)26-31/h8,27-29H,1,9-14,21-26H2,2-7H3
InChIKeyNOWGHCFJSYEJEP-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.90
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Trimethyl-[2-[3-(2-trimethylsilylethynyl)-1-adamantyl]ethynyl]silane
CID 57795947
2-[3-(3-Ethenyl-1-adamantyl)-1-adamantyl]ethenyl-trimethylsilane
CID 57934742
Trimethyl-[2-[3-[3-(2-trimethylsilylethenyl)-1-adamantyl]-1-adamantyl]ethenyl]silane
CID 57934752
[(E)-3-(1-adamantyl)pent-3-en-1-ynyl]-trimethylsilane
CID 177389159
2-adamantyl-[(E)-4-[2-adamantyl(dimethyl)silyl]but-1-en-3-ynyl]-dimethylsilane
CID 177488108

Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane?
The IUPAC name of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane (CID 102353048) is [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane.
What is the SMILES notation for [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane?
The canonical SMILES for [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane is C=CC(C#CC12CC3CC(CC(C3)C1)C2)(C#C[Si](CC)(CC)CC)C#C[Si](CC)(CC)CC.
What is the InChIKey of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane?
The InChIKey is NOWGHCFJSYEJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48Si2/c1-8-30(17-19-32(9-2,10-3)11-4,18-20-33(12-5,13-6)14-7)15-16-31-24-27-21-28(25-31)23-29(22-27)26-31/h8,27-29H,1,9-14,21-26H2,2-7H3.
What are the key properties of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane?
[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane has a molecular weight of 476.90 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)pent-4-en-1-ynyl]-triethylsilane is sourced from PubChem (CID 102353048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).