2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane

C38H56S3Si2 — CID 101244955

IUPAC2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane
SMILESCCCCc1c(C#C[Si](C)(C)C)sc(-c2ccc(-c3sc(C#C[Si](C)(C)C)c(CCCC)c3CCCC)s2)c1CCCC
InChIInChI=1S/C38H56S3Si2/c1-11-15-19-29-31(21-17-13-3)37(40-33(29)25-27-42(5,6)7)35-23-24-36(39-35)38-32(22-18-14-4)30(20-16-12-2)34(41-38)26-28-43(8,9)10/h23-24H,11-22H2,1-10H3
InChIKeyKBRXBKXERPHMGU-UHFFFAOYSA-N
MW665.24 g/mol
LogP13.03
Rot. Bonds14

About 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane

2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane (PubChem CID 101244955) has the molecular formula C38H56S3Si2 and a molecular weight of 665.24 g/mol. Its IUPAC name is 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane.

Molecular Properties

Compound Name2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane
PubChem CID101244955
Molecular FormulaC38H56S3Si2
Molecular Weight665.24 g/mol
Exact Mass664.31
IUPAC Name2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane
SMILESCCCCc1c(C#C[Si](C)(C)C)sc(-c2ccc(-c3sc(C#C[Si](C)(C)C)c(CCCC)c3CCCC)s2)c1CCCC
InChIInChI=1S/C38H56S3Si2/c1-11-15-19-29-31(21-17-13-3)37(40-33(29)25-27-42(5,6)7)35-23-24-36(39-35)38-32(22-18-14-4)30(20-16-12-2)34(41-38)26-28-43(8,9)10/h23-24H,11-22H2,1-10H3
InChIKeyKBRXBKXERPHMGU-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.24
LogP ≤ 513.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-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-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane?
The IUPAC name of 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane (CID 101244955) is 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane.
What is the SMILES notation for 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane?
The canonical SMILES for 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane is CCCCc1c(C#C[Si](C)(C)C)sc(-c2ccc(-c3sc(C#C[Si](C)(C)C)c(CCCC)c3CCCC)s2)c1CCCC.
What is the InChIKey of 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane?
The InChIKey is KBRXBKXERPHMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56S3Si2/c1-11-15-19-29-31(21-17-13-3)37(40-33(29)25-27-42(5,6)7)35-23-24-36(39-35)38-32(22-18-14-4)30(20-16-12-2)34(41-38)26-28-43(8,9)10/h23-24H,11-22H2,1-10H3.
What are the key properties of 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane?
2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane has a molecular weight of 665.24 g/mol, XLogP of 13.03, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dibutyl-5-[5-[3,4-dibutyl-5-(2-trimethylsilylethynyl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl-trimethylsilane is sourced from PubChem (CID 101244955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).