5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline

C44H48Br2N2S2 — CID 141341816

IUPAC5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline
SMILESCCCCCCCCc1ccc(-c2ccc(-c3nc4c(Br)ccc(Br)c4nc3-c3ccc(-c4ccc(CCCCCCCC)s4)cc3)cc2)s1
InChIInChI=1S/C44H48Br2N2S2/c1-3-5-7-9-11-13-15-35-25-29-39(49-35)31-17-21-33(22-18-31)41-42(48-44-38(46)28-27-37(45)43(44)47-41)34-23-19-32(20-24-34)40-30-26-36(50-40)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3
InChIKeyIGYOJMCLQYCWES-UHFFFAOYSA-N
MW828.82 g/mol
LogP15.75
Rot. Bonds18

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

5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline (PubChem CID 141341816) has the molecular formula C44H48Br2N2S2 and a molecular weight of 828.82 g/mol. Its IUPAC name is 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline.

Molecular Properties

Compound Name5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline
PubChem CID141341816
Molecular FormulaC44H48Br2N2S2
Molecular Weight828.82 g/mol
Exact Mass826.16
IUPAC Name5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline
SMILESCCCCCCCCc1ccc(-c2ccc(-c3nc4c(Br)ccc(Br)c4nc3-c3ccc(-c4ccc(CCCCCCCC)s4)cc3)cc2)s1
InChIInChI=1S/C44H48Br2N2S2/c1-3-5-7-9-11-13-15-35-25-29-39(49-35)31-17-21-33(22-18-31)41-42(48-44-38(46)28-27-37(45)43(44)47-41)34-23-19-32(20-24-34)40-30-26-36(50-40)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3
InChIKeyIGYOJMCLQYCWES-UHFFFAOYSA-N
XLogP15.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.82
LogP ≤ 515.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline with MolForge

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Related Compounds

2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
2-hexyl-5-[6-(5-hexylthiophen-2-yl)anthracen-2-yl]thiophene
CID 59695623
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
2-hexyl-5-[5-[5-[4-[4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]phenoxy]phenyl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 59288478
5,8-dibromo-2,3-bis(4-hexoxyphenyl)quinoxaline
CID 59718125
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546
2-hexyl-5-[5-[5-[5-[5-[4-[2-(4-methylphenyl)ethenyl]phenyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 72567089
2-butyl-5-(4-methoxyphenyl)thiophene
CID 101473574
3-(5-hexylthiophen-2-yl)pyridine
CID 122397866
7-bromo-4-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67817048
7-bromo-4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 67811805
2,5-diheptylthiophene
CID 607114

Frequently Asked Questions

What is the IUPAC name of 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline?
The IUPAC name of 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline (CID 141341816) is 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline.
What is the SMILES notation for 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline?
The canonical SMILES for 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline is CCCCCCCCc1ccc(-c2ccc(-c3nc4c(Br)ccc(Br)c4nc3-c3ccc(-c4ccc(CCCCCCCC)s4)cc3)cc2)s1.
What is the InChIKey of 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline?
The InChIKey is IGYOJMCLQYCWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H48Br2N2S2/c1-3-5-7-9-11-13-15-35-25-29-39(49-35)31-17-21-33(22-18-31)41-42(48-44-38(46)28-27-37(45)43(44)47-41)34-23-19-32(20-24-34)40-30-26-36(50-40)16-14-12-10-8-6-4-2/h17-30H,3-16H2,1-2H3.
What are the key properties of 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline?
5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline has a molecular weight of 828.82 g/mol, XLogP of 15.75, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dibromo-2,3-bis[4-(5-octylthiophen-2-yl)phenyl]quinoxaline is sourced from PubChem (CID 141341816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).