5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline

C60H72F2N2O4 — CID 59718122

IUPAC5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)o4)ccc(-c4ccc(-c5cc(F)c(C)cc5F)o4)c3nc2-c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C60H72F2N2O4/c1-5-7-9-11-13-15-17-19-21-23-39-65-47-30-26-45(27-31-47)57-58(46-28-32-48(33-29-46)66-40-24-22-20-18-16-14-12-10-8-6-2)64-60-50(35-34-49(59(60)63-57)54-36-25-44(4)67-54)55-37-38-56(68-55)51-42-52(61)43(3)41-53(51)62/h25-38,41-42H,5-24,39-40H2,1-4H3
InChIKeyHJVAGSLLCJSESA-UHFFFAOYSA-N
MW923.24 g/mol
LogP18.65
Rot. Bonds29

About 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline

5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline (PubChem CID 59718122) has the molecular formula C60H72F2N2O4 and a molecular weight of 923.24 g/mol. Its IUPAC name is 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline.

Molecular Properties

Compound Name5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline
PubChem CID59718122
Molecular FormulaC60H72F2N2O4
Molecular Weight923.24 g/mol
Exact Mass922.55
IUPAC Name5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline
SMILESCCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)o4)ccc(-c4ccc(-c5cc(F)c(C)cc5F)o4)c3nc2-c2ccc(OCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C60H72F2N2O4/c1-5-7-9-11-13-15-17-19-21-23-39-65-47-30-26-45(27-31-47)57-58(46-28-32-48(33-29-46)66-40-24-22-20-18-16-14-12-10-8-6-2)64-60-50(35-34-49(59(60)63-57)54-36-25-44(4)67-54)55-37-38-56(68-55)51-42-52(61)43(3)41-53(51)62/h25-38,41-42H,5-24,39-40H2,1-4H3
InChIKeyHJVAGSLLCJSESA-UHFFFAOYSA-N
XLogP18.65
TPSA70.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.24
LogP ≤ 518.65
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)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline?
The IUPAC name of 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline (CID 59718122) is 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline.
What is the SMILES notation for 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline?
The canonical SMILES for 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline is CCCCCCCCCCCCOc1ccc(-c2nc3c(-c4ccc(C)o4)ccc(-c4ccc(-c5cc(F)c(C)cc5F)o4)c3nc2-c2ccc(OCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline?
The InChIKey is HJVAGSLLCJSESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H72F2N2O4/c1-5-7-9-11-13-15-17-19-21-23-39-65-47-30-26-45(27-31-47)57-58(46-28-32-48(33-29-46)66-40-24-22-20-18-16-14-12-10-8-6-2)64-60-50(35-34-49(59(60)63-57)54-36-25-44(4)67-54)55-37-38-56(68-55)51-42-52(61)43(3)41-53(51)62/h25-38,41-42H,5-24,39-40H2,1-4H3.
What are the key properties of 5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline?
5-[5-(2,5-difluoro-4-methylphenyl)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline has a molecular weight of 923.24 g/mol, XLogP of 18.65, 29 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)furan-2-yl]-2,3-bis(4-dodecoxyphenyl)-8-(5-methylfuran-2-yl)quinoxaline is sourced from PubChem (CID 59718122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).