2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline

C56H70N2OS2 — CID 89447972

IUPAC2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccc(OCCCC)cc5)c(-c5ccc(CCCC)cc5)nc34)sc2c2sc(C)cc12
InChIInChI=1S/C56H70N2OS2/c1-7-11-15-17-19-21-24-45-46(25-22-20-18-16-12-8-2)49-38-50(61-56(49)55-48(45)37-40(6)60-55)47-35-26-39(5)51-54(47)58-53(42-29-27-41(28-30-42)23-13-9-3)52(57-51)43-31-33-44(34-32-43)59-36-14-10-4/h26-35,37-38H,7-25,36H2,1-6H3
InChIKeyNPEDVDRNXLSBMN-UHFFFAOYSA-N
MW851.32 g/mol
LogP18.00
Rot. Bonds24

About 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline

2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline (PubChem CID 89447972) has the molecular formula C56H70N2OS2 and a molecular weight of 851.32 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline
PubChem CID89447972
Molecular FormulaC56H70N2OS2
Molecular Weight851.32 g/mol
Exact Mass850.49
IUPAC Name2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline
SMILESCCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccc(OCCCC)cc5)c(-c5ccc(CCCC)cc5)nc34)sc2c2sc(C)cc12
InChIInChI=1S/C56H70N2OS2/c1-7-11-15-17-19-21-24-45-46(25-22-20-18-16-12-8-2)49-38-50(61-56(49)55-48(45)37-40(6)60-55)47-35-26-39(5)51-54(47)58-53(42-29-27-41(28-30-42)23-13-9-3)52(57-51)43-31-33-44(34-32-43)59-36-14-10-4/h26-35,37-38H,7-25,36H2,1-6H3
InChIKeyNPEDVDRNXLSBMN-UHFFFAOYSA-N
XLogP18.00
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.32
LogP ≤ 518.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline?
The IUPAC name of 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline (CID 89447972) is 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline.
What is the SMILES notation for 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline?
The canonical SMILES for 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline is CCCCCCCCc1c(CCCCCCCC)c2cc(-c3ccc(C)c4nc(-c5ccc(OCCCC)cc5)c(-c5ccc(CCCC)cc5)nc34)sc2c2sc(C)cc12.
What is the InChIKey of 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline?
The InChIKey is NPEDVDRNXLSBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N2OS2/c1-7-11-15-17-19-21-24-45-46(25-22-20-18-16-12-8-2)49-38-50(61-56(49)55-48(45)37-40(6)60-55)47-35-26-39(5)51-54(47)58-53(42-29-27-41(28-30-42)23-13-9-3)52(57-51)43-31-33-44(34-32-43)59-36-14-10-4/h26-35,37-38H,7-25,36H2,1-6H3.
What are the key properties of 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline?
2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline has a molecular weight of 851.32 g/mol, XLogP of 18.00, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-3-(4-butylphenyl)-8-methyl-5-(7-methyl-4,5-dioctylthieno[3,2-g][1]benzothiol-2-yl)quinoxaline is sourced from PubChem (CID 89447972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).