2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

C63H68F2N2S2 — CID 58500600

IUPAC2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(CC)cc6)c(-c6ccc(CC)cc6)nc45)s3)cc21
InChIInChI=1S/C63H68F2N2S2/c1-7-11-13-15-17-19-37-63(38-20-18-16-14-12-8-2)50-39-41(5)21-32-48(50)49-33-31-47(40-51(49)63)52-35-36-54(69-52)56-58(65)57(64)55(53-34-22-42(6)68-53)61-62(56)67-60(46-29-25-44(10-4)26-30-46)59(66-61)45-27-23-43(9-3)24-28-45/h21-36,39-40H,7-20,37-38H2,1-6H3
InChIKeyLXEYGTDNRNNAJD-UHFFFAOYSA-N
MW955.38 g/mol
LogP19.88
Rot. Bonds21

About 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline

2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500600) has the molecular formula C63H68F2N2S2 and a molecular weight of 955.38 g/mol. Its IUPAC name is 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500600
Molecular FormulaC63H68F2N2S2
Molecular Weight955.38 g/mol
Exact Mass954.48
IUPAC Name2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(CC)cc6)c(-c6ccc(CC)cc6)nc45)s3)cc21
InChIInChI=1S/C63H68F2N2S2/c1-7-11-13-15-17-19-37-63(38-20-18-16-14-12-8-2)50-39-41(5)21-32-48(50)49-33-31-47(40-51(49)63)52-35-36-54(69-52)56-58(65)57(64)55(53-34-22-42(6)68-53)61-62(56)67-60(46-29-25-44(10-4)26-30-46)59(66-61)45-27-23-43(9-3)24-28-45/h21-36,39-40H,7-20,37-38H2,1-6H3
InChIKeyLXEYGTDNRNNAJD-UHFFFAOYSA-N
XLogP19.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.38
LogP ≤ 519.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500600) is 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccc(CC)cc6)c(-c6ccc(CC)cc6)nc45)s3)cc21.
What is the InChIKey of 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is LXEYGTDNRNNAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H68F2N2S2/c1-7-11-13-15-17-19-37-63(38-20-18-16-14-12-8-2)50-39-41(5)21-32-48(50)49-33-31-47(40-51(49)63)52-35-36-54(69-52)56-58(65)57(64)55(53-34-22-42(6)68-53)61-62(56)67-60(46-29-25-44(10-4)26-30-46)59(66-61)45-27-23-43(9-3)24-28-45/h21-36,39-40H,7-20,37-38H2,1-6H3.
What are the key properties of 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 955.38 g/mol, XLogP of 19.88, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(4-ethylphenyl)-6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).