5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline

C44H46Br2F2N2O2S2 — CID 102131349

About 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline

5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline (PubChem CID 102131349) has the molecular formula C44H46Br2F2N2O2S2 and a molecular weight of 896.80 g/mol. Its IUPAC name is 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline.

Molecular Properties

• Compound Name: 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline
• PubChem CID: 102131349
• Molecular Formula: C44H46Br2F2N2O2S2
• Molecular Weight: 896.80 g/mol
• Exact Mass: 894.13
• IUPAC Name: 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline
• SMILES: CCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)c(F)c(F)c(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
• InChI: InChI=1S/C44H46Br2F2N2O2S2/c1-3-5-7-9-11-13-27-51-31-19-15-29(16-20-31)41-42(30-17-21-32(22-18-30)52-28-14-12-10-8-6-4-2)50-44-38(34-24-26-36(46)54-34)40(48)39(47)37(43(44)49-41)33-23-25-35(45)53-33/h15-26H,3-14,27-28H2,1-2H3
• InChIKey: AYLHEBCCBPRGKU-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.80
LogP ≤ 5	15.70
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 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline?

The IUPAC name of 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline (CID 102131349) is 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline.

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

The canonical SMILES for 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline is CCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)c(F)c(F)c(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.

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

The InChIKey is AYLHEBCCBPRGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46Br2F2N2O2S2/c1-3-5-7-9-11-13-27-51-31-19-15-29(16-20-31)41-42(30-17-21-32(22-18-30)52-28-14-12-10-8-6-4-2)50-44-38(34-24-26-36(46)54-34)40(48)39(47)37(43(44)49-41)33-23-25-35(45)53-33/h15-26H,3-14,27-28H2,1-2H3.

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

5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline has a molecular weight of 896.80 g/mol, XLogP of 15.70, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(4-octoxyphenyl)quinoxaline is sourced from PubChem (CID 102131349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).