5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline

C52H56F2N2O2S2 — CID 59718117

IUPAC5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5cc(F)c(C)cc5F)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H56F2N2O2S2/c1-5-7-9-11-13-15-31-57-39-22-18-37(19-23-39)49-50(38-20-24-40(25-21-38)58-32-16-14-12-10-8-6-2)56-52-42(27-26-41(51(52)55-49)46-28-17-36(4)59-46)47-29-30-48(60-47)43-34-44(53)35(3)33-45(43)54/h17-30,33-34H,5-16,31-32H2,1-4H3
InChIKeyACULXRHMRXNJNA-UHFFFAOYSA-N
MW843.16 g/mol
LogP16.46
Rot. Bonds21

About 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline

5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline (PubChem CID 59718117) has the molecular formula C52H56F2N2O2S2 and a molecular weight of 843.16 g/mol. Its IUPAC name is 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline.

Molecular Properties

Compound Name5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
PubChem CID59718117
Molecular FormulaC52H56F2N2O2S2
Molecular Weight843.16 g/mol
Exact Mass842.38
IUPAC Name5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
SMILESCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5cc(F)c(C)cc5F)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1
InChIInChI=1S/C52H56F2N2O2S2/c1-5-7-9-11-13-15-31-57-39-22-18-37(19-23-39)49-50(38-20-24-40(25-21-38)58-32-16-14-12-10-8-6-2)56-52-42(27-26-41(51(52)55-49)46-28-17-36(4)59-46)47-29-30-48(60-47)43-34-44(53)35(3)33-45(43)54/h17-30,33-34H,5-16,31-32H2,1-4H3
InChIKeyACULXRHMRXNJNA-UHFFFAOYSA-N
XLogP16.46
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.16
LogP ≤ 516.46
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-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The IUPAC name of 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline (CID 59718117) is 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline.
What is the SMILES notation for 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The canonical SMILES for 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline is CCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)s4)ccc(-c4ccc(-c5cc(F)c(C)cc5F)s4)c3nc2-c2ccc(OCCCCCCCC)cc2)cc1.
What is the InChIKey of 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
The InChIKey is ACULXRHMRXNJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56F2N2O2S2/c1-5-7-9-11-13-15-31-57-39-22-18-37(19-23-39)49-50(38-20-24-40(25-21-38)58-32-16-14-12-10-8-6-2)56-52-42(27-26-41(51(52)55-49)46-28-17-36(4)59-46)47-29-30-48(60-47)43-34-44(53)35(3)33-45(43)54/h17-30,33-34H,5-16,31-32H2,1-4H3.
What are the key properties of 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline?
5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline has a molecular weight of 843.16 g/mol, XLogP of 16.46, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline is sourced from PubChem (CID 59718117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).