6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline

C66H74F2N2OS2 — CID 158450989

IUPAC6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21
InChIInChI=1S/C66H74F2N2OS2/c1-7-10-13-16-18-20-37-66(38-21-19-17-14-11-8-2)53-41-45(5)29-32-51(53)52-33-31-47(43-54(52)66)55-35-36-57(73-55)59-61(68)60(67)58(56-34-30-46(6)72-56)64-65(59)69-62(48-26-23-25-44(4)40-48)63(70-64)49-27-24-28-50(42-49)71-39-22-15-12-9-3/h23-36,40-43H,7-22,37-39H2,1-6H3
InChIKeyLQBITOWNQCBYHO-UHFFFAOYSA-N
MW1013.46 g/mol
LogP21.02
Rot. Bonds25

About 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline

6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 158450989) has the molecular formula C66H74F2N2OS2 and a molecular weight of 1013.46 g/mol. Its IUPAC name is 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID158450989
Molecular FormulaC66H74F2N2OS2
Molecular Weight1013.46 g/mol
Exact Mass1012.52
IUPAC Name6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21
InChIInChI=1S/C66H74F2N2OS2/c1-7-10-13-16-18-20-37-66(38-21-19-17-14-11-8-2)53-41-45(5)29-32-51(53)52-33-31-47(43-54(52)66)55-35-36-57(73-55)59-61(68)60(67)58(56-34-30-46(6)72-56)64-65(59)69-62(48-26-23-25-44(4)40-48)63(70-64)49-27-24-28-50(42-49)71-39-22-15-12-9-3/h23-36,40-43H,7-22,37-39H2,1-6H3
InChIKeyLQBITOWNQCBYHO-UHFFFAOYSA-N
XLogP21.02
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001013.46
LogP ≤ 521.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline (CID 158450989) is 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6cccc(OCCCCCC)c6)c(-c6cccc(C)c6)nc45)s3)cc21.
What is the InChIKey of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is LQBITOWNQCBYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H74F2N2OS2/c1-7-10-13-16-18-20-37-66(38-21-19-17-14-11-8-2)53-41-45(5)29-32-51(53)52-33-31-47(43-54(52)66)55-35-36-57(73-55)59-61(68)60(67)58(56-34-30-46(6)72-56)64-65(59)69-62(48-26-23-25-44(4)40-48)63(70-64)49-27-24-28-50(42-49)71-39-22-15-12-9-3/h23-36,40-43H,7-22,37-39H2,1-6H3.
What are the key properties of 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline?
6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 1013.46 g/mol, XLogP of 21.02, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 158450989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).