2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane

C26H32Br2S2Si2 — CID 58012934

IUPAC2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC
InChIInChI=1S/C26H32Br2S2Si2/c1-7-31(8-2,9-3)15-13-19-21-17-23(27)30-26(21)20(22-18-24(28)29-25(19)22)14-16-32(10-4,11-5)12-6/h17-18H,7-12H2,1-6H3
InChIKeyCOKFLHYJVUPASO-UHFFFAOYSA-N
MW624.66 g/mol
LogP10.44
Rot. Bonds6

About 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane

2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane (PubChem CID 58012934) has the molecular formula C26H32Br2S2Si2 and a molecular weight of 624.66 g/mol. Its IUPAC name is 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane.

Molecular Properties

Compound Name2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane
PubChem CID58012934
Molecular FormulaC26H32Br2S2Si2
Molecular Weight624.66 g/mol
Exact Mass621.99
IUPAC Name2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC
InChIInChI=1S/C26H32Br2S2Si2/c1-7-31(8-2,9-3)15-13-19-21-17-23(27)30-26(21)20(22-18-24(28)29-25(19)22)14-16-32(10-4,11-5)12-6/h17-18H,7-12H2,1-6H3
InChIKeyCOKFLHYJVUPASO-UHFFFAOYSA-N
XLogP10.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 510.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
The IUPAC name of 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane (CID 58012934) is 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane.
What is the SMILES notation for 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
The canonical SMILES for 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane is CC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC.
What is the InChIKey of 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
The InChIKey is COKFLHYJVUPASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Br2S2Si2/c1-7-31(8-2,9-3)15-13-19-21-17-23(27)30-26(21)20(22-18-24(28)29-25(19)22)14-16-32(10-4,11-5)12-6/h17-18H,7-12H2,1-6H3.
What are the key properties of 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane has a molecular weight of 624.66 g/mol, XLogP of 10.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane is sourced from PubChem (CID 58012934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).