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

C40H40F2N2O2S2 — CID 154704262

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

6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline (PubChem CID 154704262) has the molecular formula C40H40F2N2O2S2 and a molecular weight of 682.90 g/mol. Its IUPAC name is 6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline.

Molecular Properties

• Compound Name: 6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
• PubChem CID: 154704262
• Molecular Formula: C40H40F2N2O2S2
• Molecular Weight: 682.90 g/mol
• Exact Mass: 682.25
• IUPAC Name: 6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline
• SMILES: CCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4cccs4)c3nc2-c2cccc(OCCCCCC)c2)c1
• InChI: InChI=1S/C40H40F2N2O2S2/c1-3-5-7-9-21-45-29-17-11-15-27(25-29)37-38(28-16-12-18-30(26-28)46-22-10-8-6-4-2)44-40-34(32-20-14-24-48-32)36(42)35(41)33(39(40)43-37)31-19-13-23-47-31/h11-20,23-26H,3-10,21-22H2,1-2H3
• InChIKey: ZCRFPEOUYWPDMV-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.90
LogP ≤ 5	12.62
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(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline?

The IUPAC name of 6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline (CID 154704262) is 6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline.

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

The canonical SMILES for 6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline is CCCCCCOc1cccc(-c2nc3c(-c4cccs4)c(F)c(F)c(-c4cccs4)c3nc2-c2cccc(OCCCCCC)c2)c1.

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

The InChIKey is ZCRFPEOUYWPDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N2O2S2/c1-3-5-7-9-21-45-29-17-11-15-27(25-29)37-38(28-16-12-18-30(26-28)46-22-10-8-6-4-2)44-40-34(32-20-14-24-48-32)36(42)35(41)33(39(40)43-37)31-19-13-23-47-31/h11-20,23-26H,3-10,21-22H2,1-2H3.

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

6,7-difluoro-2,3-bis(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline has a molecular weight of 682.90 g/mol, XLogP of 12.62, 16 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(3-hexoxyphenyl)-5,8-dithiophen-2-ylquinoxaline is sourced from PubChem (CID 154704262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).