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

C52H65FO3S4 — CID 121306037

IUPAC1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one
SMILESCCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)o5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)o5)c4s3)sc(C)c2c1F
InChIInChI=1S/C52H65FO3S4/c1-8-13-16-17-18-19-20-23-40(54)50-47(53)44-33(7)58-51(52(44)60-50)43-31-39-46(42-27-25-37(56-42)30-35(12-5)22-15-10-3)48-38(28-32(6)57-48)45(49(39)59-43)41-26-24-36(55-41)29-34(11-4)21-14-9-2/h24-28,31,34-35H,8-23,29-30H2,1-7H3
InChIKeyQOURUOCBQKKUGS-UHFFFAOYSA-N
MW885.35 g/mol
LogP19.18
Rot. Bonds24

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

1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one (PubChem CID 121306037) has the molecular formula C52H65FO3S4 and a molecular weight of 885.35 g/mol. Its IUPAC name is 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one.

Molecular Properties

Compound Name1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one
PubChem CID121306037
Molecular FormulaC52H65FO3S4
Molecular Weight885.35 g/mol
Exact Mass884.38
IUPAC Name1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one
SMILESCCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)o5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)o5)c4s3)sc(C)c2c1F
InChIInChI=1S/C52H65FO3S4/c1-8-13-16-17-18-19-20-23-40(54)50-47(53)44-33(7)58-51(52(44)60-50)43-31-39-46(42-27-25-37(56-42)30-35(12-5)22-15-10-3)48-38(28-32(6)57-48)45(49(39)59-43)41-26-24-36(55-41)29-34(11-4)21-14-9-2/h24-28,31,34-35H,8-23,29-30H2,1-7H3
InChIKeyQOURUOCBQKKUGS-UHFFFAOYSA-N
XLogP19.18
TPSA43.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.35
LogP ≤ 519.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one?
The IUPAC name of 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one (CID 121306037) is 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one.
What is the SMILES notation for 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one?
The canonical SMILES for 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one is CCCCCCCCCC(=O)c1sc2c(-c3cc4c(-c5ccc(CC(CC)CCCC)o5)c5sc(C)cc5c(-c5ccc(CC(CC)CCCC)o5)c4s3)sc(C)c2c1F.
What is the InChIKey of 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one?
The InChIKey is QOURUOCBQKKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65FO3S4/c1-8-13-16-17-18-19-20-23-40(54)50-47(53)44-33(7)58-51(52(44)60-50)43-31-39-46(42-27-25-37(56-42)30-35(12-5)22-15-10-3)48-38(28-32(6)57-48)45(49(39)59-43)41-26-24-36(55-41)29-34(11-4)21-14-9-2/h24-28,31,34-35H,8-23,29-30H2,1-7H3.
What are the key properties of 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one?
1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one has a molecular weight of 885.35 g/mol, XLogP of 19.18, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4,8-bis[5-(2-ethylhexyl)furan-2-yl]-6-methylthieno[2,3-f][1]benzothiol-2-yl]-3-fluoro-4-methylthieno[3,4-b]thiophen-2-yl]decan-1-one is sourced from PubChem (CID 121306037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).