2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane

C46H46S4Si2 — CID 102581509

IUPAC2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2ccc(-c3ccc(-c4cccs4)s3)cc2c(C#C[Si](CC)(CC)CC)c2ccc(-c3ccc(-c4cccs4)s3)cc12)(CC)CC
InChIInChI=1S/C46H46S4Si2/c1-7-51(8-2,9-3)29-25-37-35-19-17-34(42-22-24-46(50-42)44-16-14-28-48-44)32-40(35)38(26-30-52(10-4,11-5)12-6)36-20-18-33(31-39(36)37)41-21-23-45(49-41)43-15-13-27-47-43/h13-24,27-28,31-32H,7-12H2,1-6H3
InChIKeySXLUMPKNDHYBDN-UHFFFAOYSA-N
MW783.31 g/mol
LogP15.71
Rot. Bonds10

About 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane

2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane (PubChem CID 102581509) has the molecular formula C46H46S4Si2 and a molecular weight of 783.31 g/mol. Its IUPAC name is 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane.

Molecular Properties

Compound Name2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane
PubChem CID102581509
Molecular FormulaC46H46S4Si2
Molecular Weight783.31 g/mol
Exact Mass782.20
IUPAC Name2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane
SMILESCC[Si](C#Cc1c2ccc(-c3ccc(-c4cccs4)s3)cc2c(C#C[Si](CC)(CC)CC)c2ccc(-c3ccc(-c4cccs4)s3)cc12)(CC)CC
InChIInChI=1S/C46H46S4Si2/c1-7-51(8-2,9-3)29-25-37-35-19-17-34(42-22-24-46(50-42)44-16-14-28-48-44)32-40(35)38(26-30-52(10-4,11-5)12-6)36-20-18-33(31-39(36)37)41-21-23-45(49-41)43-15-13-27-47-43/h13-24,27-28,31-32H,7-12H2,1-6H3
InChIKeySXLUMPKNDHYBDN-UHFFFAOYSA-N
XLogP15.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.31
LogP ≤ 515.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430763
9-ethyl-3-(5-thiophen-2-ylthiophen-2-yl)carbazole
CID 59403674
2-[2,6-bis(5-naphthalen-2-ylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 102141647
2-methyl-5-thiophen-2-ylthiophene;propane
CID 142257628
2-(3,5-diethylphenyl)-5-thiophen-2-ylthiophene
CID 141257815
2-thiophen-2-yl-5-[6-(5-thiophen-2-ylthiophen-2-yl)anthracen-2-yl]thiophene
CID 23596942
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
2-(2-methylbutan-2-yl)-5-[5-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 129214307
2-[2,6-bis(5-hexylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430751
2-thiophen-2-yl-5-[4-(2,2,2-trifluoroethyl)phenyl]thiophene
CID 163635945
2-(4-prop-1-en-2-ylphenyl)-5-thiophen-2-ylthiophene
CID 139982091
2-fluoro-4-(5-thiophen-2-ylthiophen-2-yl)benzonitrile
CID 155806543

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane?
The IUPAC name of 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane (CID 102581509) is 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane.
What is the SMILES notation for 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane?
The canonical SMILES for 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane is CC[Si](C#Cc1c2ccc(-c3ccc(-c4cccs4)s3)cc2c(C#C[Si](CC)(CC)CC)c2ccc(-c3ccc(-c4cccs4)s3)cc12)(CC)CC.
What is the InChIKey of 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane?
The InChIKey is SXLUMPKNDHYBDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46S4Si2/c1-7-51(8-2,9-3)29-25-37-35-19-17-34(42-22-24-46(50-42)44-16-14-28-48-44)32-40(35)38(26-30-52(10-4,11-5)12-6)36-20-18-33(31-39(36)37)41-21-23-45(49-41)43-15-13-27-47-43/h13-24,27-28,31-32H,7-12H2,1-6H3.
What are the key properties of 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane?
2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane has a molecular weight of 783.31 g/mol, XLogP of 15.71, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(5-thiophen-2-ylthiophen-2-yl)-10-(2-triethylsilylethynyl)anthracen-9-yl]ethynyl-triethylsilane is sourced from PubChem (CID 102581509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).