1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one

C57H75FO3S4 — CID 118258901

IUPAC1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one
SMILESCCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)o5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)o5)c4s3)sc(C(C)C)c2c1F
InChIInChI=1S/C57H75FO3S4/c1-11-16-19-20-21-22-23-26-42(59)54-50(58)49-51(35(6)7)64-55(56(49)65-54)45-33-40-47(43-29-27-38(60-43)31-36(14-4)24-17-12-2)53-41(34-46(63-53)57(8,9)10)48(52(40)62-45)44-30-28-39(61-44)32-37(15-5)25-18-13-3/h27-30,33-37H,11-26,31-32H2,1-10H3
InChIKeyLDXNIZXDXUMKIB-UHFFFAOYSA-N
MW955.49 g/mol
LogP20.98
Rot. Bonds25

About 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one

1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one (PubChem CID 118258901) has the molecular formula C57H75FO3S4 and a molecular weight of 955.49 g/mol. Its IUPAC name is 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one.

Molecular Properties

Compound Name1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one
PubChem CID118258901
Molecular FormulaC57H75FO3S4
Molecular Weight955.49 g/mol
Exact Mass954.46
IUPAC Name1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one
SMILESCCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)o5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)o5)c4s3)sc(C(C)C)c2c1F
InChIInChI=1S/C57H75FO3S4/c1-11-16-19-20-21-22-23-26-42(59)54-50(58)49-51(35(6)7)64-55(56(49)65-54)45-33-40-47(43-29-27-38(60-43)31-36(14-4)24-17-12-2)53-41(34-46(63-53)57(8,9)10)48(52(40)62-45)44-30-28-39(61-44)32-37(15-5)25-18-13-3/h27-30,33-37H,11-26,31-32H2,1-10H3
InChIKeyLDXNIZXDXUMKIB-UHFFFAOYSA-N
XLogP20.98
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.49
LogP ≤ 520.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one with MolForge

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Related Compounds

2-Ethylhexyl 4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 89762190
1-[4-[4,9-Bis(2-butyloctoxy)-2-methyl-[1]benzothiolo[6,5-f][1]benzothiol-7-yl]-3-fluoro-6-methylthieno[2,3-c]thiophen-2-yl]-2-ethylhexan-1-one
CID 89969246
2-Ethylhexyl 6-[4-[5-(2-ethylhexyl)thiophen-2-yl]-6-methyl-8-(5-octan-3-ylthiophen-2-yl)thieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 117785307
2-Ethylhexyl 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 117785309
2-Ethylhexyl 6-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 117861947
2-Ethylhexyl 4-[4,8-bis(4,5-dioctylthiophen-2-yl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 117861948
2-Ethylhexyl 4-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 117861949
2-Butyloctyl 4-[4,8-bis[4-(2-ethylhexyl)-5-hexylthiophen-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-6-methylthieno[2,3-c]thiophene-2-carboxylate
CID 117861950
1-[4-[4,8-Bis(2-ethylhexoxy)-2-(2-methylpentan-2-yl)thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-6-(2-methylbutan-2-yl)thieno[3,4-b]thiophen-2-yl]octan-1-one
CID 117998003
Octyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 118258906
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-methylthieno[3,4-b]thiophene-2-carboxylate
CID 118258924
2-Ethoxyethyl 6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-(2-methylbutan-2-yl)thieno[2,3-c]thiophene-2-carboxylate
CID 118258927

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one?
The IUPAC name of 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one (CID 118258901) is 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one.
What is the SMILES notation for 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one?
The canonical SMILES for 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one is CCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)o5)c5sc(C(C)(C)C)cc5c(-c5ccc(CC(CC)CCCC)o5)c4s3)sc(C(C)C)c2c1F.
What is the InChIKey of 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one?
The InChIKey is LDXNIZXDXUMKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75FO3S4/c1-11-16-19-20-21-22-23-26-42(59)54-50(58)49-51(35(6)7)64-55(56(49)65-54)45-33-40-47(43-29-27-38(60-43)31-36(14-4)24-17-12-2)53-41(34-46(63-53)57(8,9)10)48(52(40)62-45)44-30-28-39(61-44)32-37(15-5)25-18-13-3/h27-30,33-37H,11-26,31-32H2,1-10H3.
What are the key properties of 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one?
1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one has a molecular weight of 955.49 g/mol, XLogP of 20.98, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-tert-butyl-4,8-bis[5-(2-ethylhexyl)furan-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-fluoro-4-propan-2-ylthieno[3,4-b]thiophen-2-yl]decan-1-one is sourced from PubChem (CID 118258901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).