2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane

C20H32Si — CID 46849824

IUPAC2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)C(C#C[Si](C)(C)C)C=C1
InChIInChI=1S/C20H32Si/c1-19(2,3)17-11-10-16(14-15-21(7,8)9)18(13-12-17)20(4,5)6/h10-13,16H,1-9H3
InChIKeyLHAGMLJRDYELIQ-UHFFFAOYSA-N
MW300.56 g/mol
LogP6.00
Rot. Bonds

About 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane

2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane (PubChem CID 46849824) has the molecular formula C20H32Si and a molecular weight of 300.56 g/mol. Its IUPAC name is 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane
PubChem CID46849824
Molecular FormulaC20H32Si
Molecular Weight300.56 g/mol
Exact Mass300.23
IUPAC Name2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)C(C#C[Si](C)(C)C)C=C1
InChIInChI=1S/C20H32Si/c1-19(2,3)17-11-10-16(14-15-21(7,8)9)18(13-12-17)20(4,5)6/h10-13,16H,1-9H3
InChIKeyLHAGMLJRDYELIQ-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.56
LogP ≤ 56.00
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'}

Analyze 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
The IUPAC name of 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane (CID 46849824) is 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane.
What is the SMILES notation for 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
The canonical SMILES for 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane is CC(C)(C)C1=CC=C(C(C)(C)C)C(C#C[Si](C)(C)C)C=C1.
What is the InChIKey of 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
The InChIKey is LHAGMLJRDYELIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Si/c1-19(2,3)17-11-10-16(14-15-21(7,8)9)18(13-12-17)20(4,5)6/h10-13,16H,1-9H3.
What are the key properties of 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane has a molecular weight of 300.56 g/mol, XLogP of 6.00, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane is sourced from PubChem (CID 46849824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).