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

C20H32Si — CID 46849823

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

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

2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane (PubChem CID 46849823) has the molecular formula C20H32Si and a molecular weight of 300.56 g/mol. Its IUPAC name is 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane
PubChem CID46849823
Molecular FormulaC20H32Si
Molecular Weight300.56 g/mol
Exact Mass300.23
IUPAC Name2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane
SMILESCC(C)(C)C1=CC(C#C[Si](C)(C)C)C(C(C)(C)C)=CC=C1
InChIInChI=1S/C20H32Si/c1-19(2,3)17-11-10-12-18(20(4,5)6)16(15-17)13-14-21(7,8)9/h10-12,15-16H,1-9H3
InChIKeyQTWRFUFQLFPXLB-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
The IUPAC name of 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane (CID 46849823) is 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane.
What is the SMILES notation for 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
The canonical SMILES for 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane is CC(C)(C)C1=CC(C#C[Si](C)(C)C)C(C(C)(C)C)=CC=C1.
What is the InChIKey of 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
The InChIKey is QTWRFUFQLFPXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32Si/c1-19(2,3)17-11-10-12-18(20(4,5)6)16(15-17)13-14-21(7,8)9/h10-12,15-16H,1-9H3.
What are the key properties of 2-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane?
2-(2,6-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-(2,6-ditert-butylcyclohepta-2,4,6-trien-1-yl)ethynyl-trimethylsilane is sourced from PubChem (CID 46849823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).