[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane

C34H54Si3 — CID 102353058

IUPAC[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane
SMILESCC[Si](C#CC(C#CC12CC3CC(CC(C3)C1)C2)(C#C[Si](C)(C)C)C#C[Si](CC)(CC)CC)(CC)CC
InChIInChI=1S/C34H54Si3/c1-10-36(11-2,12-3)22-19-33(18-21-35(7,8)9,20-23-37(13-4,14-5)15-6)16-17-34-27-30-24-31(28-34)26-32(25-30)29-34/h30-32H,10-15,24-29H2,1-9H3
InChIKeyQEMPWUSIYXGKIC-UHFFFAOYSA-N
MW547.06 g/mol
LogP9.18
Rot. Bonds6

About [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane

[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane (PubChem CID 102353058) has the molecular formula C34H54Si3 and a molecular weight of 547.06 g/mol. Its IUPAC name is [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane.

Molecular Properties

Compound Name[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane
PubChem CID102353058
Molecular FormulaC34H54Si3
Molecular Weight547.06 g/mol
Exact Mass546.35
IUPAC Name[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane
SMILESCC[Si](C#CC(C#CC12CC3CC(CC(C3)C1)C2)(C#C[Si](C)(C)C)C#C[Si](CC)(CC)CC)(CC)CC
InChIInChI=1S/C34H54Si3/c1-10-36(11-2,12-3)22-19-33(18-21-35(7,8)9,20-23-37(13-4,14-5)15-6)16-17-34-27-30-24-31(28-34)26-32(25-30)29-34/h30-32H,10-15,24-29H2,1-9H3
InChIKeyQEMPWUSIYXGKIC-UHFFFAOYSA-N
XLogP9.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane?
The IUPAC name of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane (CID 102353058) is [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane.
What is the SMILES notation for [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane?
The canonical SMILES for [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane is CC[Si](C#CC(C#CC12CC3CC(CC(C3)C1)C2)(C#C[Si](C)(C)C)C#C[Si](CC)(CC)CC)(CC)CC.
What is the InChIKey of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane?
The InChIKey is QEMPWUSIYXGKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54Si3/c1-10-36(11-2,12-3)22-19-33(18-21-35(7,8)9,20-23-37(13-4,14-5)15-6)16-17-34-27-30-24-31(28-34)26-32(25-30)29-34/h30-32H,10-15,24-29H2,1-9H3.
What are the key properties of [3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane?
[3-[2-(1-adamantyl)ethynyl]-3-(2-triethylsilylethynyl)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane has a molecular weight of 547.06 g/mol, XLogP of 9.18, 6 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)-5-trimethylsilylpenta-1,4-diynyl]-triethylsilane is sourced from PubChem (CID 102353058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).