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

C59H58F4N2S2 — CID 58500554

IUPAC6,7-difluoro-2,3-bis(4-fluorophenyl)-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(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C59H58F4N2S2/c1-5-7-9-11-13-15-33-59(34-16-14-12-10-8-6-2)46-35-37(3)17-28-44(46)45-29-23-41(36-47(45)59)48-31-32-50(67-48)52-54(63)53(62)51(49-30-18-38(4)66-49)57-58(52)65-56(40-21-26-43(61)27-22-40)55(64-57)39-19-24-42(60)25-20-39/h17-32,35-36H,5-16,33-34H2,1-4H3
InChIKeyBOSRRARKPJNTFH-UHFFFAOYSA-N
MW935.25 g/mol
LogP19.03
Rot. Bonds19

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

6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (PubChem CID 58500554) has the molecular formula C59H58F4N2S2 and a molecular weight of 935.25 g/mol. Its IUPAC name is 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.

Molecular Properties

Compound Name6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500554
Molecular FormulaC59H58F4N2S2
Molecular Weight935.25 g/mol
Exact Mass934.40
IUPAC Name6,7-difluoro-2,3-bis(4-fluorophenyl)-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(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C59H58F4N2S2/c1-5-7-9-11-13-15-33-59(34-16-14-12-10-8-6-2)46-35-37(3)17-28-44(46)45-29-23-41(36-47(45)59)48-31-32-50(67-48)52-54(63)53(62)51(49-30-18-38(4)66-49)57-58(52)65-56(40-21-26-43(61)27-22-40)55(64-57)39-19-24-42(60)25-20-39/h17-32,35-36H,5-16,33-34H2,1-4H3
InChIKeyBOSRRARKPJNTFH-UHFFFAOYSA-N
XLogP19.03
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.25
LogP ≤ 519.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-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-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The IUPAC name of 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500554) is 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline.
What is the SMILES notation for 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The canonical SMILES for 6,7-difluoro-2,3-bis(4-fluorophenyl)-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(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.
What is the InChIKey of 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
The InChIKey is BOSRRARKPJNTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H58F4N2S2/c1-5-7-9-11-13-15-33-59(34-16-14-12-10-8-6-2)46-35-37(3)17-28-44(46)45-29-23-41(36-47(45)59)48-31-32-50(67-48)52-54(63)53(62)51(49-30-18-38(4)66-49)57-58(52)65-56(40-21-26-43(61)27-22-40)55(64-57)39-19-24-42(60)25-20-39/h17-32,35-36H,5-16,33-34H2,1-4H3.
What are the key properties of 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline has a molecular weight of 935.25 g/mol, XLogP of 19.03, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline is sourced from PubChem (CID 58500554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).