2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline

C40H48N2O2S — CID 86003217

IUPAC2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3cccc(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H48N2O2S/c1-3-5-7-9-11-13-28-43-33-24-20-31(21-25-33)38-39(32-22-26-34(27-23-32)44-29-14-12-10-8-6-4-2)42-40-35(37-19-16-30-45-37)17-15-18-36(40)41-38/h15-27,30H,3-14,28-29H2,1-2H3
InChIKeyFCZWEZYUOXFQGC-UHFFFAOYSA-N
MW620.90 g/mol
LogP12.17
Rot. Bonds19

About 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline

2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline (PubChem CID 86003217) has the molecular formula C40H48N2O2S and a molecular weight of 620.90 g/mol. Its IUPAC name is 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline.

Molecular Properties

Compound Name2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline
PubChem CID86003217
Molecular FormulaC40H48N2O2S
Molecular Weight620.90 g/mol
Exact Mass620.34
IUPAC Name2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3cccc(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C40H48N2O2S/c1-3-5-7-9-11-13-28-43-33-24-20-31(21-25-33)38-39(32-22-26-34(27-23-32)44-29-14-12-10-8-6-4-2)42-40-35(37-19-16-30-45-37)17-15-18-36(40)41-38/h15-27,30H,3-14,28-29H2,1-2H3
InChIKeyFCZWEZYUOXFQGC-UHFFFAOYSA-N
XLogP12.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.90
LogP ≤ 512.17
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 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline?
The IUPAC name of 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline (CID 86003217) is 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline.
What is the SMILES notation for 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline?
The canonical SMILES for 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline is CCCCCCCCOc1ccc(-c2nc3cccc(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline?
The InChIKey is FCZWEZYUOXFQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O2S/c1-3-5-7-9-11-13-28-43-33-24-20-31(21-25-33)38-39(32-22-26-34(27-23-32)44-29-14-12-10-8-6-4-2)42-40-35(37-19-16-30-45-37)17-15-18-36(40)41-38/h15-27,30H,3-14,28-29H2,1-2H3.
What are the key properties of 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline?
2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline has a molecular weight of 620.90 g/mol, XLogP of 12.17, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-octoxyphenyl)-5-thiophen-2-ylquinoxaline is sourced from PubChem (CID 86003217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).