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

C44H48Br2N2O2S2 — CID 59718116

IUPAC5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)ccc(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H48Br2N2O2S2/c1-3-5-7-9-11-13-29-49-33-19-15-31(16-20-33)41-42(32-17-21-34(22-18-32)50-30-14-12-10-8-6-4-2)48-44-36(38-26-28-40(46)52-38)24-23-35(43(44)47-41)37-25-27-39(45)51-37/h15-28H,3-14,29-30H2,1-2H3
InChIKeyMBNYPTOZUUJCRR-UHFFFAOYSA-N
MW860.82 g/mol
LogP15.42
Rot. Bonds20

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

5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline (PubChem CID 59718116) has the molecular formula C44H48Br2N2O2S2 and a molecular weight of 860.82 g/mol. Its IUPAC name is 5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline.

Molecular Properties

Compound Name5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
PubChem CID59718116
Molecular FormulaC44H48Br2N2O2S2
Molecular Weight860.82 g/mol
Exact Mass858.15
IUPAC Name5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)ccc(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C44H48Br2N2O2S2/c1-3-5-7-9-11-13-29-49-33-19-15-31(16-20-33)41-42(32-17-21-34(22-18-32)50-30-14-12-10-8-6-4-2)48-44-36(38-26-28-40(46)52-38)24-23-35(43(44)47-41)37-25-27-39(45)51-37/h15-28H,3-14,29-30H2,1-2H3
InChIKeyMBNYPTOZUUJCRR-UHFFFAOYSA-N
XLogP15.42
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.82
LogP ≤ 515.42
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)-2,3-bis(4-octoxyphenyl)quinoxaline?
The IUPAC name of 5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline (CID 59718116) is 5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline.
What is the SMILES notation for 5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The canonical SMILES for 5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline is CCCCCCCCOc1ccc(-c2nc3c(-c4ccc(Br)s4)ccc(-c4ccc(Br)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The InChIKey is MBNYPTOZUUJCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48Br2N2O2S2/c1-3-5-7-9-11-13-29-49-33-19-15-31(16-20-33)41-42(32-17-21-34(22-18-32)50-30-14-12-10-8-6-4-2)48-44-36(38-26-28-40(46)52-38)24-23-35(43(44)47-41)37-25-27-39(45)51-37/h15-28H,3-14,29-30H2,1-2H3.
What are the key properties of 5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
5,8-bis(5-bromothiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline has a molecular weight of 860.82 g/mol, XLogP of 15.42, 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)-2,3-bis(4-octoxyphenyl)quinoxaline is sourced from PubChem (CID 59718116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).