5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline

C48H48Br2N2S6 — CID 102190158

IUPAC5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCc1csc(-c2ccc(-c3nc4c(-c5ccc(Br)s5)ccc(-c5ccc(Br)s5)c4nc3-c3ccc(-c4cc(CCCCCCCC)cs4)s3)s2)c1
InChIInChI=1S/C48H48Br2N2S6/c1-3-5-7-9-11-13-15-31-27-41(53-29-31)37-19-21-39(55-37)47-48(40-22-20-38(56-40)42-28-32(30-54-42)16-14-12-10-8-6-4-2)52-46-34(36-24-26-44(50)58-36)18-17-33(45(46)51-47)35-23-25-43(49)57-35/h17-30H,3-16H2,1-2H3
InChIKeyWPZXMOPPJPOMOU-UHFFFAOYSA-N
MW1005.14 g/mol
LogP19.33
Rot. Bonds20

About 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline

5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline (PubChem CID 102190158) has the molecular formula C48H48Br2N2S6 and a molecular weight of 1005.14 g/mol. Its IUPAC name is 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline.

Molecular Properties

Compound Name5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
PubChem CID102190158
Molecular FormulaC48H48Br2N2S6
Molecular Weight1005.14 g/mol
Exact Mass1002.05
IUPAC Name5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCc1csc(-c2ccc(-c3nc4c(-c5ccc(Br)s5)ccc(-c5ccc(Br)s5)c4nc3-c3ccc(-c4cc(CCCCCCCC)cs4)s3)s2)c1
InChIInChI=1S/C48H48Br2N2S6/c1-3-5-7-9-11-13-15-31-27-41(53-29-31)37-19-21-39(55-37)47-48(40-22-20-38(56-40)42-28-32(30-54-42)16-14-12-10-8-6-4-2)52-46-34(36-24-26-44(50)58-36)18-17-33(45(46)51-47)35-23-25-43(49)57-35/h17-30H,3-16H2,1-2H3
InChIKeyWPZXMOPPJPOMOU-UHFFFAOYSA-N
XLogP19.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.14
LogP ≤ 519.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 58323952
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene
CID 122372904
1,4-bis[5-(4-hexylthiophen-2-yl)thiophen-2-yl]-2,5-dimethylpyrrolo[3,4-c]pyrrole-3,6-dione
CID 102173902
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
CID 158788356
CID 158788356
5-(4-hexylthiophen-2-yl)-2-[5-(4-hexylthiophen-2-yl)-1,3-thiazol-2-yl]-1,3-thiazole
CID 102412162
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409

Frequently Asked Questions

What is the IUPAC name of 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline?
The IUPAC name of 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline (CID 102190158) is 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline.
What is the SMILES notation for 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline?
The canonical SMILES for 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline is CCCCCCCCc1csc(-c2ccc(-c3nc4c(-c5ccc(Br)s5)ccc(-c5ccc(Br)s5)c4nc3-c3ccc(-c4cc(CCCCCCCC)cs4)s3)s2)c1.
What is the InChIKey of 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline?
The InChIKey is WPZXMOPPJPOMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48Br2N2S6/c1-3-5-7-9-11-13-15-31-27-41(53-29-31)37-19-21-39(55-37)47-48(40-22-20-38(56-40)42-28-32(30-54-42)16-14-12-10-8-6-4-2)52-46-34(36-24-26-44(50)58-36)18-17-33(45(46)51-47)35-23-25-43(49)57-35/h17-30H,3-16H2,1-2H3.
What are the key properties of 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline?
5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline has a molecular weight of 1005.14 g/mol, XLogP of 19.33, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline is sourced from PubChem (CID 102190158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).