didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C53H75FO6S4 — CID 90145293

IUPACdidodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1c2cc(-c3sc(C)c4sc(C(=O)OCC(CC)CCCC)c(F)c34)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C53H75FO6S4/c1-7-11-14-16-18-20-22-24-26-28-31-58-51(55)42-39-33-36(5)61-47(39)43(52(56)59-32-29-27-25-23-21-19-17-15-12-8-2)40-34-41(63-48(40)42)49-44-45(54)50(64-46(44)37(6)62-49)53(57)60-35-38(10-4)30-13-9-3/h33-34,38H,7-32,35H2,1-6H3
InChIKeyDZSLMEDPSONKCL-UHFFFAOYSA-N
MW955.44 g/mol
LogP18.34
Rot. Bonds32

About didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate

didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 90145293) has the molecular formula C53H75FO6S4 and a molecular weight of 955.44 g/mol. Its IUPAC name is didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

Compound Namedidodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
PubChem CID90145293
Molecular FormulaC53H75FO6S4
Molecular Weight955.44 g/mol
Exact Mass954.44
IUPAC Namedidodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCCCOC(=O)c1c2cc(-c3sc(C)c4sc(C(=O)OCC(CC)CCCC)c(F)c34)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C53H75FO6S4/c1-7-11-14-16-18-20-22-24-26-28-31-58-51(55)42-39-33-36(5)61-47(39)43(52(56)59-32-29-27-25-23-21-19-17-15-12-8-2)40-34-41(63-48(40)42)49-44-45(54)50(64-46(44)37(6)62-49)53(57)60-35-38(10-4)30-13-9-3/h33-34,38H,7-32,35H2,1-6H3
InChIKeyDZSLMEDPSONKCL-UHFFFAOYSA-N
XLogP18.34
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds32
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.44
LogP ≤ 518.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The IUPAC name of didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 90145293) is didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate.
What is the SMILES notation for didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The canonical SMILES for didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCCCCCCCCCOC(=O)c1c2cc(-c3sc(C)c4sc(C(=O)OCC(CC)CCCC)c(F)c34)sc2c(C(=O)OCCCCCCCCCCCC)c2cc(C)sc12.
What is the InChIKey of didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The InChIKey is DZSLMEDPSONKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H75FO6S4/c1-7-11-14-16-18-20-22-24-26-28-31-58-51(55)42-39-33-36(5)61-47(39)43(52(56)59-32-29-27-25-23-21-19-17-15-12-8-2)40-34-41(63-48(40)42)49-44-45(54)50(64-46(44)37(6)62-49)53(57)60-35-38(10-4)30-13-9-3/h33-34,38H,7-32,35H2,1-6H3.
What are the key properties of didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 955.44 g/mol, XLogP of 18.34, 32 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-[2-(2-ethylhexoxycarbonyl)-3-fluoro-6-methylthieno[2,3-c]thiophen-4-yl]-6-methylthieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 90145293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).