2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one

C66H105FO3S4Si2 — CID 153288782

IUPAC2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)Oc1cc(-c2ccc(-c3sc(C)c4c(F)c(C(=O)C(CC)CCCC)sc34)s2)c(O[Si](CCCCCC)(CCCCCC)CCCCCC)cc1-c1ccc(C)s1
InChIInChI=1S/C66H105FO3S4Si2/c1-11-19-26-32-43-75(44-33-27-20-12-2,45-34-28-21-13-3)69-56-50-55(59-41-42-60(73-59)64-65-61(52(10)72-64)62(67)66(74-65)63(68)53(18-8)38-25-17-7)57(49-54(56)58-40-39-51(9)71-58)70-76(46-35-29-22-14-4,47-36-30-23-15-5)48-37-31-24-16-6/h39-42,49-50,53H,11-38,43-48H2,1-10H3
InChIKeyVKVJOFYZLCZLHH-UHFFFAOYSA-N
MW1150.00 g/mol
LogP25.37
Rot. Bonds43

About 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one

2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one (PubChem CID 153288782) has the molecular formula C66H105FO3S4Si2 and a molecular weight of 1150.00 g/mol. Its IUPAC name is 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one
PubChem CID153288782
Molecular FormulaC66H105FO3S4Si2
Molecular Weight1150.00 g/mol
Exact Mass1148.65
IUPAC Name2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one
SMILESCCCCCC[Si](CCCCCC)(CCCCCC)Oc1cc(-c2ccc(-c3sc(C)c4c(F)c(C(=O)C(CC)CCCC)sc34)s2)c(O[Si](CCCCCC)(CCCCCC)CCCCCC)cc1-c1ccc(C)s1
InChIInChI=1S/C66H105FO3S4Si2/c1-11-19-26-32-43-75(44-33-27-20-12-2,45-34-28-21-13-3)69-56-50-55(59-41-42-60(73-59)64-65-61(52(10)72-64)62(67)66(74-65)63(68)53(18-8)38-25-17-7)57(49-54(56)58-40-39-51(9)71-58)70-76(46-35-29-22-14-4,47-36-30-23-15-5)48-37-31-24-16-6/h39-42,49-50,53H,11-38,43-48H2,1-10H3
InChIKeyVKVJOFYZLCZLHH-UHFFFAOYSA-N
XLogP25.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds43
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.00
LogP ≤ 525.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

octyl 6-[6-[6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-hexoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344773
octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-4-[2-(2-decanoyl-3-fluoro-4-methylthieno[3,4-b]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118344774
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline;octyl 6-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 157088641
CID 159883501
CID 159883501
CID 171991423
CID 171991423
CID 158329685
CID 158329685
4-methyl-13-[5-[4-methyl-2-(2-pentyldodecanoyl)thieno[2,3-c]thiophen-6-yl]thiophen-2-yl]-15-(5-methylthiophen-2-yl)-9-octoxy-3,10-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1(15),2(6),4,7(11),8,12-hexaen-14-one
CID 118459265
heptan-3-yl 6-[8-(3-ethylheptoxy)-4-(2-ethylhexoxy)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 171370447
6-bromohexyl 6-[6-[6-[4,8-bis(5-methylthiophen-2-yl)-6-phenylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-2-octoxycarbonylthieno[2,3-c]thiophen-4-yl]-4,8-bis(5-methylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-phenylthieno[3,4-b]thiophene-2-carboxylate
CID 118314866
octyl 6-[4,8-bis[5-(3,7-dimethyloctyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118344786
2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
CID 132511805
[3-(2-ethyldecanoyloxy)-5-methylphenyl] 2-ethyldecanoate
CID 177246646

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one (CID 153288782) is 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one is CCCCCC[Si](CCCCCC)(CCCCCC)Oc1cc(-c2ccc(-c3sc(C)c4c(F)c(C(=O)C(CC)CCCC)sc34)s2)c(O[Si](CCCCCC)(CCCCCC)CCCCCC)cc1-c1ccc(C)s1.
What is the InChIKey of 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one?
The InChIKey is VKVJOFYZLCZLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H105FO3S4Si2/c1-11-19-26-32-43-75(44-33-27-20-12-2,45-34-28-21-13-3)69-56-50-55(59-41-42-60(73-59)64-65-61(52(10)72-64)62(67)66(74-65)63(68)53(18-8)38-25-17-7)57(49-54(56)58-40-39-51(9)71-58)70-76(46-35-29-22-14-4,47-36-30-23-15-5)48-37-31-24-16-6/h39-42,49-50,53H,11-38,43-48H2,1-10H3.
What are the key properties of 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one?
2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one has a molecular weight of 1150.00 g/mol, XLogP of 25.37, 43 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-fluoro-4-methyl-6-[5-[4-(5-methylthiophen-2-yl)-2,5-bis(trihexylsilyloxy)phenyl]thiophen-2-yl]thieno[3,4-b]thiophen-2-yl]hexan-1-one is sourced from PubChem (CID 153288782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).