2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate

C60H83FO2S6 — CID 144588017

IUPAC2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C(C)(C)C)c5c(F)csc45)sc23)s1.CCCCCCCCCCOC(C)=O
InChIInChI=1S/C48H59FS6.C12H24O2/c1-11-15-17-28(13-3)23-30-19-21-35(51-30)39-32-25-37(44-45-41(34(49)27-50-45)46(55-44)48(8,9)10)53-42(32)40(33-26-38(47(5,6)7)54-43(33)39)36-22-20-31(52-36)24-29(14-4)18-16-12-2;1-3-4-5-6-7-8-9-10-11-14-12(2)13/h19-22,25-29H,11-18,23-24H2,1-10H3;3-11H2,1-2H3
InChIKeyQTOFRPFGQLFMGM-UHFFFAOYSA-N
MW1047.72 g/mol
LogP22.46
Rot. Bonds24

About 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate

2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate (PubChem CID 144588017) has the molecular formula C60H83FO2S6 and a molecular weight of 1047.72 g/mol. Its IUPAC name is 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate.

Molecular Properties

Compound Name2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate
PubChem CID144588017
Molecular FormulaC60H83FO2S6
Molecular Weight1047.72 g/mol
Exact Mass1046.47
IUPAC Name2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate
SMILESCCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C(C)(C)C)c5c(F)csc45)sc23)s1.CCCCCCCCCCOC(C)=O
InChIInChI=1S/C48H59FS6.C12H24O2/c1-11-15-17-28(13-3)23-30-19-21-35(51-30)39-32-25-37(44-45-41(34(49)27-50-45)46(55-44)48(8,9)10)53-42(32)40(33-26-38(47(5,6)7)54-43(33)39)36-22-20-31(52-36)24-29(14-4)18-16-12-2;1-3-4-5-6-7-8-9-10-11-14-12(2)13/h19-22,25-29H,11-18,23-24H2,1-10H3;3-11H2,1-2H3
InChIKeyQTOFRPFGQLFMGM-UHFFFAOYSA-N
XLogP22.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.72
LogP ≤ 522.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate with MolForge

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Related Compounds

ethane;7,7,8,8,8-pentafluorooctyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-[5-(2-ethylpentyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
CID 144587960
decyl 4-tert-butyl-6-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]thieno[2,3-c]thiophene-2-carboxylate
CID 118258936
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
CID 171991423
CID 171991423
1-[4-bromo-6-[2-[4-bromo-2-(2-ethylhexanoyl)thieno[3,4-b]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]thieno[3,4-b]thiophen-2-yl]-2-ethylhexan-1-one
CID 118411280
1-[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]thiophen-2-yl]decan-1-one
CID 121306039
2-ethylhexyl 6-[2-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-2-(2-ethylhexoxycarbonyl)thieno[2,3-c]thiophen-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 134599312
2,6-dibromo-4,8-bis[5-(2-ethyloctyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole
CID 155668259
5-[4-[5-(2-ethylhexyl)furan-2-yl]-8-[5-(2-ethylhexyl)thiophen-2-yl]-2-(3-phenylhexan-3-yl)thieno[2,3-f][1]benzothiol-6-yl]-10-heptyl-3-[(2S)-2-phenylpentan-2-yl]-7-oxa-4-thia-10-azatricyclo[6.3.0.02,6]undeca-1(8),2,5-triene-9,11-dione
CID 121266135
(E)-1-[2-tert-butyl-4-[5-(2-ethylhexyl)thiophen-2-yl]-8-thiophen-2-ylthieno[2,3-f][1]benzothiol-6-yl]-2-(3-ethyl-2-methylpentyl)sulfanylprop-1-ene-1-thiol
CID 144587963
2-ethylhexyl 4-bromo-6-[2-[4-bromo-2-(2-ethylhexoxycarbonyl)-3-fluorothieno[2,3-f][1]benzothiol-6-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluorothieno[2,3-f][1]benzothiole-2-carboxylate
CID 122400057

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate?
The IUPAC name of 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate (CID 144588017) is 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate.
What is the SMILES notation for 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate?
The canonical SMILES for 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate is CCCCC(CC)Cc1ccc(-c2c3cc(C(C)(C)C)sc3c(-c3ccc(CC(CC)CCCC)s3)c3cc(-c4sc(C(C)(C)C)c5c(F)csc45)sc23)s1.CCCCCCCCCCOC(C)=O.
What is the InChIKey of 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate?
The InChIKey is QTOFRPFGQLFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59FS6.C12H24O2/c1-11-15-17-28(13-3)23-30-19-21-35(51-30)39-32-25-37(44-45-41(34(49)27-50-45)46(55-44)48(8,9)10)53-42(32)40(33-26-38(47(5,6)7)54-43(33)39)36-22-20-31(52-36)24-29(14-4)18-16-12-2;1-3-4-5-6-7-8-9-10-11-14-12(2)13/h19-22,25-29H,11-18,23-24H2,1-10H3;3-11H2,1-2H3.
What are the key properties of 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate?
2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate has a molecular weight of 1047.72 g/mol, XLogP of 22.46, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(4-tert-butyl-3-fluorothieno[2,3-c]thiophen-6-yl)-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiole;decyl acetate is sourced from PubChem (CID 144588017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).