didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

C54H62N2O4S2 — CID 90145290

IUPACdidecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1c2cc(-c3ccc(C)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)sc2c(C(=O)OCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C54H62N2O4S2/c1-5-7-9-11-13-15-17-25-33-59-53(57)45-42-35-38(4)61-51(42)46(54(58)60-34-26-18-16-14-12-10-8-6-2)43-36-44(62-52(43)45)41-32-31-37(3)47-50(41)56-49(40-29-23-20-24-30-40)48(55-47)39-27-21-19-22-28-39/h19-24,27-32,35-36H,5-18,25-26,33-34H2,1-4H3
InChIKeyBQCUSHNJCDAWOH-UHFFFAOYSA-N
MW867.23 g/mol
LogP16.27
Rot. Bonds23

About didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate

didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (PubChem CID 90145290) has the molecular formula C54H62N2O4S2 and a molecular weight of 867.23 g/mol. Its IUPAC name is didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.

Molecular Properties

Compound Namedidecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
PubChem CID90145290
Molecular FormulaC54H62N2O4S2
Molecular Weight867.23 g/mol
Exact Mass866.42
IUPAC Namedidecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate
SMILESCCCCCCCCCCOC(=O)c1c2cc(-c3ccc(C)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)sc2c(C(=O)OCCCCCCCCCC)c2cc(C)sc12
InChIInChI=1S/C54H62N2O4S2/c1-5-7-9-11-13-15-17-25-33-59-53(57)45-42-35-38(4)61-51(42)46(54(58)60-34-26-18-16-14-12-10-8-6-2)43-36-44(62-52(43)45)41-32-31-37(3)47-50(41)56-49(40-29-23-20-24-30-40)48(55-47)39-27-21-19-22-28-39/h19-24,27-32,35-36H,5-18,25-26,33-34H2,1-4H3
InChIKeyBQCUSHNJCDAWOH-UHFFFAOYSA-N
XLogP16.27
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.23
LogP ≤ 516.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The IUPAC name of didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate (CID 90145290) is didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate.
What is the SMILES notation for didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The canonical SMILES for didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is CCCCCCCCCCOC(=O)c1c2cc(-c3ccc(C)c4nc(-c5ccccc5)c(-c5ccccc5)nc34)sc2c(C(=O)OCCCCCCCCCC)c2cc(C)sc12.
What is the InChIKey of didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
The InChIKey is BQCUSHNJCDAWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N2O4S2/c1-5-7-9-11-13-15-17-25-33-59-53(57)45-42-35-38(4)61-51(42)46(54(58)60-34-26-18-16-14-12-10-8-6-2)43-36-44(62-52(43)45)41-32-31-37(3)47-50(41)56-49(40-29-23-20-24-30-40)48(55-47)39-27-21-19-22-28-39/h19-24,27-32,35-36H,5-18,25-26,33-34H2,1-4H3.
What are the key properties of didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate?
didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate has a molecular weight of 867.23 g/mol, XLogP of 16.27, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for didecyl 6-methyl-2-(8-methyl-2,3-diphenylquinoxalin-5-yl)thieno[2,3-f][1]benzothiole-4,8-dicarboxylate is sourced from PubChem (CID 90145290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).