6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline

C44H48F2N2O2S2 — CID 142722003

About 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline

6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline (PubChem CID 142722003) has the molecular formula C44H48F2N2O2S2 and a molecular weight of 739.01 g/mol. Its IUPAC name is 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline.

Molecular Properties

• Compound Name: 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
• PubChem CID: 142722003
• Molecular Formula: C44H48F2N2O2S2
• Molecular Weight: 739.01 g/mol
• Exact Mass: 738.31
• IUPAC Name: 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
• SMILES: CCCCCCCCOc1ccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C44H48F2N2O2S2/c1-3-5-7-9-11-13-27-49-33-23-19-31(20-24-33)41-42(32-21-25-34(26-22-32)50-28-14-12-10-8-6-4-2)48-44-38(36-18-16-30-52-36)40(46)39(45)37(43(44)47-41)35-17-15-29-51-35/h15-26,29-30H,3-14,27-28H2,1-2H3
• InChIKey: IAWYSNIAKCIDFW-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.01
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline?

The IUPAC name of 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline (CID 142722003) is 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline.

What is the SMILES notation for 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline?

The canonical SMILES for 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline is CCCCCCCCOc1ccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4cccs4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.

What is the InChIKey of 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline?

The InChIKey is IAWYSNIAKCIDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48F2N2O2S2/c1-3-5-7-9-11-13-27-49-33-23-19-31(20-24-33)41-42(32-21-25-34(26-22-32)50-28-14-12-10-8-6-4-2)48-44-38(36-18-16-30-52-36)40(46)39(45)37(43(44)47-41)35-17-15-29-51-35/h15-26,29-30H,3-14,27-28H2,1-2H3.

What are the key properties of 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline?

6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline has a molecular weight of 739.01 g/mol, XLogP of 14.18, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-difluoro-2,3-bis(4-octoxyphenyl)-5,8-dithiophen-2-ylquinoxaline is sourced from PubChem (CID 142722003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).