5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline

C52H62Br2F2N2O2S2 — CID 133064385

IUPAC5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline
SMILESCCCCCCOc1cccc(-c2nc3c(-c4cc(CCCCCC)c(Br)s4)c(F)c(F)c(-c4cc(CCCCCC)c(Br)s4)c3nc2-c2cccc(OCCCCCC)c2)c1
InChIInChI=1S/C52H62Br2F2N2O2S2/c1-5-9-13-17-23-37-33-41(61-51(37)53)43-45(55)46(56)44(42-34-38(52(54)62-42)24-18-14-10-6-2)50-49(43)57-47(35-25-21-27-39(31-35)59-29-19-15-11-7-3)48(58-50)36-26-22-28-40(32-36)60-30-20-16-12-8-4/h21-22,25-28,31-34H,5-20,23-24,29-30H2,1-4H3
InChIKeyUUIHQOOFHAJRLH-UHFFFAOYSA-N
MW1009.02 g/mol
LogP18.39
Rot. Bonds26

About 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline

5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline (PubChem CID 133064385) has the molecular formula C52H62Br2F2N2O2S2 and a molecular weight of 1009.02 g/mol. Its IUPAC name is 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline.

Molecular Properties

Compound Name5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline
PubChem CID133064385
Molecular FormulaC52H62Br2F2N2O2S2
Molecular Weight1009.02 g/mol
Exact Mass1006.26
IUPAC Name5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline
SMILESCCCCCCOc1cccc(-c2nc3c(-c4cc(CCCCCC)c(Br)s4)c(F)c(F)c(-c4cc(CCCCCC)c(Br)s4)c3nc2-c2cccc(OCCCCCC)c2)c1
InChIInChI=1S/C52H62Br2F2N2O2S2/c1-5-9-13-17-23-37-33-41(61-51(37)53)43-45(55)46(56)44(42-34-38(52(54)62-42)24-18-14-10-6-2)50-49(43)57-47(35-25-21-27-39(31-35)59-29-19-15-11-7-3)48(58-50)36-26-22-28-40(32-36)60-30-20-16-12-8-4/h21-22,25-28,31-34H,5-20,23-24,29-30H2,1-4H3
InChIKeyUUIHQOOFHAJRLH-UHFFFAOYSA-N
XLogP18.39
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.02
LogP ≤ 518.39
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-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
The IUPAC name of 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline (CID 133064385) is 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline.
What is the SMILES notation for 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
The canonical SMILES for 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline is CCCCCCOc1cccc(-c2nc3c(-c4cc(CCCCCC)c(Br)s4)c(F)c(F)c(-c4cc(CCCCCC)c(Br)s4)c3nc2-c2cccc(OCCCCCC)c2)c1.
What is the InChIKey of 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
The InChIKey is UUIHQOOFHAJRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62Br2F2N2O2S2/c1-5-9-13-17-23-37-33-41(61-51(37)53)43-45(55)46(56)44(42-34-38(52(54)62-42)24-18-14-10-6-2)50-49(43)57-47(35-25-21-27-39(31-35)59-29-19-15-11-7-3)48(58-50)36-26-22-28-40(32-36)60-30-20-16-12-8-4/h21-22,25-28,31-34H,5-20,23-24,29-30H2,1-4H3.
What are the key properties of 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline?
5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline has a molecular weight of 1009.02 g/mol, XLogP of 18.39, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(5-bromo-4-hexylthiophen-2-yl)-6,7-difluoro-2,3-bis(3-hexoxyphenyl)quinoxaline is sourced from PubChem (CID 133064385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).