5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline

C60H72F2N2O2S2 — CID 59718120

IUPAC5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCOc1ccc(-c2nc3c(-c4cc(CCCCCC)c(C)s4)ccc(-c4cc(CCCCCC)c(-c5cc(F)c(C)cc5F)s4)c3nc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C60H72F2N2O2S2/c1-7-11-15-19-23-45-38-54(67-42(45)6)49-33-34-50(55-39-46(24-20-16-12-8-2)60(68-55)51-40-52(61)41(5)37-53(51)62)59-58(49)63-56(43-25-29-47(30-26-43)65-35-21-17-13-9-3)57(64-59)44-27-31-48(32-28-44)66-36-22-18-14-10-4/h25-34,37-40H,7-24,35-36H2,1-6H3
InChIKeyKKLSVQZYENLDGC-UHFFFAOYSA-N
MW955.38 g/mol
LogP19.15
Rot. Bonds27

About 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline

5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline (PubChem CID 59718120) has the molecular formula C60H72F2N2O2S2 and a molecular weight of 955.38 g/mol. Its IUPAC name is 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
PubChem CID59718120
Molecular FormulaC60H72F2N2O2S2
Molecular Weight955.38 g/mol
Exact Mass954.50
IUPAC Name5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCOc1ccc(-c2nc3c(-c4cc(CCCCCC)c(C)s4)ccc(-c4cc(CCCCCC)c(-c5cc(F)c(C)cc5F)s4)c3nc2-c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C60H72F2N2O2S2/c1-7-11-15-19-23-45-38-54(67-42(45)6)49-33-34-50(55-39-46(24-20-16-12-8-2)60(68-55)51-40-52(61)41(5)37-53(51)62)59-58(49)63-56(43-25-29-47(30-26-43)65-35-21-17-13-9-3)57(64-59)44-27-31-48(32-28-44)66-36-22-18-14-10-4/h25-34,37-40H,7-24,35-36H2,1-6H3
InChIKeyKKLSVQZYENLDGC-UHFFFAOYSA-N
XLogP19.15
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.38
LogP ≤ 519.15
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)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline (CID 59718120) is 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline is CCCCCCOc1ccc(-c2nc3c(-c4cc(CCCCCC)c(C)s4)ccc(-c4cc(CCCCCC)c(-c5cc(F)c(C)cc5F)s4)c3nc2-c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline?
The InChIKey is KKLSVQZYENLDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72F2N2O2S2/c1-7-11-15-19-23-45-38-54(67-42(45)6)49-33-34-50(55-39-46(24-20-16-12-8-2)60(68-55)51-40-52(61)41(5)37-53(51)62)59-58(49)63-56(43-25-29-47(30-26-43)65-35-21-17-13-9-3)57(64-59)44-27-31-48(32-28-44)66-36-22-18-14-10-4/h25-34,37-40H,7-24,35-36H2,1-6H3.
What are the key properties of 5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline?
5-[5-(2,5-difluoro-4-methylphenyl)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline has a molecular weight of 955.38 g/mol, XLogP of 19.15, 27 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)-4-hexylthiophen-2-yl]-2,3-bis(4-hexoxyphenyl)-8-(4-hexyl-5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 59718120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).