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

C40H38Br2F2N2O2S2 — CID 91885153

IUPAC5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline
SMILESCCCCCCOc1cccc(-c2nc3c(-c4ccc(Br)s4)c(F)c(F)c(-c4ccc(Br)s4)c3nc2-c2cccc(OCCCCCC)c2)c1
InChIInChI=1S/C40H38Br2F2N2O2S2/c1-3-5-7-9-21-47-27-15-11-13-25(23-27)37-38(26-14-12-16-28(24-26)48-22-10-8-6-4-2)46-40-34(30-18-20-32(42)50-30)36(44)35(43)33(39(40)45-37)29-17-19-31(41)49-29/h11-20,23-24H,3-10,21-22H2,1-2H3
InChIKeyLHZOONDTPDMAQE-UHFFFAOYSA-N
MW840.69 g/mol
LogP14.14
Rot. Bonds16

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

5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline (PubChem CID 91885153) has the molecular formula C40H38Br2F2N2O2S2 and a molecular weight of 840.69 g/mol. Its IUPAC name is 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline.

Molecular Properties

Compound Name5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline
PubChem CID91885153
Molecular FormulaC40H38Br2F2N2O2S2
Molecular Weight840.69 g/mol
Exact Mass838.07
IUPAC Name5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline
SMILESCCCCCCOc1cccc(-c2nc3c(-c4ccc(Br)s4)c(F)c(F)c(-c4ccc(Br)s4)c3nc2-c2cccc(OCCCCCC)c2)c1
InChIInChI=1S/C40H38Br2F2N2O2S2/c1-3-5-7-9-21-47-27-15-11-13-25(23-27)37-38(26-14-12-16-28(24-26)48-22-10-8-6-4-2)46-40-34(30-18-20-32(42)50-30)36(44)35(43)33(39(40)45-37)29-17-19-31(41)49-29/h11-20,23-24H,3-10,21-22H2,1-2H3
InChIKeyLHZOONDTPDMAQE-UHFFFAOYSA-N
XLogP14.14
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.69
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
The IUPAC name of 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline (CID 91885153) is 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline.
What is the SMILES notation for 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
The canonical SMILES for 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline is CCCCCCOc1cccc(-c2nc3c(-c4ccc(Br)s4)c(F)c(F)c(-c4ccc(Br)s4)c3nc2-c2cccc(OCCCCCC)c2)c1.
What is the InChIKey of 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
The InChIKey is LHZOONDTPDMAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38Br2F2N2O2S2/c1-3-5-7-9-21-47-27-15-11-13-25(23-27)37-38(26-14-12-16-28(24-26)48-22-10-8-6-4-2)46-40-34(30-18-20-32(42)50-30)36(44)35(43)33(39(40)45-37)29-17-19-31(41)49-29/h11-20,23-24H,3-10,21-22H2,1-2H3.
What are the key properties of 5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
5,8-bis(5-bromothiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline has a molecular weight of 840.69 g/mol, XLogP of 14.14, 16 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(3-hexoxyphenyl)quinoxaline is sourced from PubChem (CID 91885153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).