2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane

C17H25BrSi2 — CID 163565233

IUPAC2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane
SMILESCC1=C(C#C[Si](C)(C)C)C=C(Br)C(C#C[Si](C)(C)C)C1
InChIInChI=1S/C17H25BrSi2/c1-14-12-16(9-11-20(5,6)7)17(18)13-15(14)8-10-19(2,3)4/h13,16H,12H2,1-7H3
InChIKeyFUPRMIVQHKIOCB-UHFFFAOYSA-N
MW365.46 g/mol
LogP5.36
Rot. Bonds

About 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane

2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane (PubChem CID 163565233) has the molecular formula C17H25BrSi2 and a molecular weight of 365.46 g/mol. Its IUPAC name is 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane
PubChem CID163565233
Molecular FormulaC17H25BrSi2
Molecular Weight365.46 g/mol
Exact Mass364.07
IUPAC Name2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane
SMILESCC1=C(C#C[Si](C)(C)C)C=C(Br)C(C#C[Si](C)(C)C)C1
InChIInChI=1S/C17H25BrSi2/c1-14-12-16(9-11-20(5,6)7)17(18)13-15(14)8-10-19(2,3)4/h13,16H,12H2,1-7H3
InChIKeyFUPRMIVQHKIOCB-UHFFFAOYSA-N
XLogP5.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.46
LogP ≤ 55.36
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-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane (CID 163565233) is 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane is CC1=C(C#C[Si](C)(C)C)C=C(Br)C(C#C[Si](C)(C)C)C1.
What is the InChIKey of 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane?
The InChIKey is FUPRMIVQHKIOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrSi2/c1-14-12-16(9-11-20(5,6)7)17(18)13-15(14)8-10-19(2,3)4/h13,16H,12H2,1-7H3.
What are the key properties of 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane?
2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane has a molecular weight of 365.46 g/mol, XLogP of 5.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-methyl-4-(2-trimethylsilylethynyl)cyclohexa-2,4-dien-1-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 163565233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).