diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate

C48H50O8S4Si2 — CID 90060811

IUPACdiethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc3sc([Si](C)(C)C)cc3s2)c(C(=O)OCC)cc1-c1ccc(-c2cc(C(=O)OCC)c(-c3cc4sc([Si](C)(C)C)cc4s3)cc2C(=O)OCC)cc1
InChIInChI=1S/C48H50O8S4Si2/c1-11-53-45(49)33-21-31(37-23-39-41(57-37)25-43(59-39)61(5,6)7)35(47(51)55-13-3)19-29(33)27-15-17-28(18-16-27)30-20-36(48(52)56-14-4)32(22-34(30)46(50)54-12-2)38-24-40-42(58-38)26-44(60-40)62(8,9)10/h15-26H,11-14H2,1-10H3
InChIKeyJKWKFYDJBNZOTD-UHFFFAOYSA-N
MW939.36 g/mol
LogP12.70
Rot. Bonds14

About diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate

diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate (PubChem CID 90060811) has the molecular formula C48H50O8S4Si2 and a molecular weight of 939.36 g/mol. Its IUPAC name is diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
PubChem CID90060811
Molecular FormulaC48H50O8S4Si2
Molecular Weight939.36 g/mol
Exact Mass938.19
IUPAC Namediethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2cc3sc([Si](C)(C)C)cc3s2)c(C(=O)OCC)cc1-c1ccc(-c2cc(C(=O)OCC)c(-c3cc4sc([Si](C)(C)C)cc4s3)cc2C(=O)OCC)cc1
InChIInChI=1S/C48H50O8S4Si2/c1-11-53-45(49)33-21-31(37-23-39-41(57-37)25-43(59-39)61(5,6)7)35(47(51)55-13-3)19-29(33)27-15-17-28(18-16-27)30-20-36(48(52)56-14-4)32(22-34(30)46(50)54-12-2)38-24-40-42(58-38)26-44(60-40)62(8,9)10/h15-26H,11-14H2,1-10H3
InChIKeyJKWKFYDJBNZOTD-UHFFFAOYSA-N
XLogP12.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.36
LogP ≤ 512.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate (CID 90060811) is diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2cc3sc([Si](C)(C)C)cc3s2)c(C(=O)OCC)cc1-c1ccc(-c2cc(C(=O)OCC)c(-c3cc4sc([Si](C)(C)C)cc4s3)cc2C(=O)OCC)cc1.
What is the InChIKey of diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
The InChIKey is JKWKFYDJBNZOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50O8S4Si2/c1-11-53-45(49)33-21-31(37-23-39-41(57-37)25-43(59-39)61(5,6)7)35(47(51)55-13-3)19-29(33)27-15-17-28(18-16-27)30-20-36(48(52)56-14-4)32(22-34(30)46(50)54-12-2)38-24-40-42(58-38)26-44(60-40)62(8,9)10/h15-26H,11-14H2,1-10H3.
What are the key properties of diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate?
diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate has a molecular weight of 939.36 g/mol, XLogP of 12.70, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-[2,5-bis(ethoxycarbonyl)-4-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)phenyl]phenyl]-5-(5-trimethylsilylthieno[3,2-b]thiophen-2-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 90060811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).