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

C42H42S4Si2 — CID 58012936

IUPAC2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2cc(-c3cc4ccccc4s3)sc2c(C#C[Si](CC)(CC)CC)c2cc(-c3cc4ccccc4s3)sc12)(CC)CC
InChIInChI=1S/C42H42S4Si2/c1-7-47(8-2,9-3)23-21-31-33-27-39(37-25-29-17-13-15-19-35(29)43-37)46-42(33)32(22-24-48(10-4,11-5)12-6)34-28-40(45-41(31)34)38-26-30-18-14-16-20-36(30)44-38/h13-20,25-28H,7-12H2,1-6H3
InChIKeyPTAPINRHWCVMEZ-UHFFFAOYSA-N
MW731.24 g/mol
LogP14.68
Rot. Bonds8

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

2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane (PubChem CID 58012936) has the molecular formula C42H42S4Si2 and a molecular weight of 731.24 g/mol. Its IUPAC name is 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane.

Molecular Properties

Compound Name2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane
PubChem CID58012936
Molecular FormulaC42H42S4Si2
Molecular Weight731.24 g/mol
Exact Mass730.17
IUPAC Name2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2cc(-c3cc4ccccc4s3)sc2c(C#C[Si](CC)(CC)CC)c2cc(-c3cc4ccccc4s3)sc12)(CC)CC
InChIInChI=1S/C42H42S4Si2/c1-7-47(8-2,9-3)23-21-31-33-27-39(37-25-29-17-13-15-19-35(29)43-37)46-42(33)32(22-24-48(10-4,11-5)12-6)34-28-40(45-41(31)34)38-26-30-18-14-16-20-36(30)44-38/h13-20,25-28H,7-12H2,1-6H3
InChIKeyPTAPINRHWCVMEZ-UHFFFAOYSA-N
XLogP14.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.24
LogP ≤ 514.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
The IUPAC name of 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane (CID 58012936) is 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane.
What is the SMILES notation for 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
The canonical SMILES for 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane is CC[Si](C#Cc1c2cc(-c3cc4ccccc4s3)sc2c(C#C[Si](CC)(CC)CC)c2cc(-c3cc4ccccc4s3)sc12)(CC)CC.
What is the InChIKey of 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
The InChIKey is PTAPINRHWCVMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42S4Si2/c1-7-47(8-2,9-3)23-21-31-33-27-39(37-25-29-17-13-15-19-35(29)43-37)46-42(33)32(22-24-48(10-4,11-5)12-6)34-28-40(45-41(31)34)38-26-30-18-14-16-20-36(30)44-38/h13-20,25-28H,7-12H2,1-6H3.
What are the key properties of 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane?
2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane has a molecular weight of 731.24 g/mol, XLogP of 14.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane is sourced from PubChem (CID 58012936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).