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

C59H60F2N2S2 — CID 58500513

IUPAC2,3-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(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C59H60F2N2S2/c1-5-7-9-11-13-15-35-59(36-16-14-12-10-8-6-2)50-37-39(3)17-28-46(50)47-29-23-43(38-51(47)59)52-33-34-54(65-52)49-31-30-48(53-32-18-40(4)64-53)57-58(49)63-56(42-21-26-45(61)27-22-42)55(62-57)41-19-24-44(60)25-20-41/h17-34,37-38H,5-16,35-36H2,1-4H3
InChIKeyNOHDSVASJBKJSZ-UHFFFAOYSA-N
MW899.27 g/mol
LogP18.75
Rot. Bonds19

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

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 58500513) has the molecular formula C59H60F2N2S2 and a molecular weight of 899.27 g/mol. Its IUPAC name is 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 Name2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline
PubChem CID58500513
Molecular FormulaC59H60F2N2S2
Molecular Weight899.27 g/mol
Exact Mass898.42
IUPAC Name2,3-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(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21
InChIInChI=1S/C59H60F2N2S2/c1-5-7-9-11-13-15-35-59(36-16-14-12-10-8-6-2)50-37-39(3)17-28-46(50)47-29-23-43(38-51(47)59)52-33-34-54(65-52)49-31-30-48(53-32-18-40(4)64-53)57-58(49)63-56(42-21-26-45(61)27-22-42)55(62-57)41-19-24-44(60)25-20-41/h17-34,37-38H,5-16,35-36H2,1-4H3
InChIKeyNOHDSVASJBKJSZ-UHFFFAOYSA-N
XLogP18.75
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.27
LogP ≤ 518.75
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-fluorophenyl)-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-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline (CID 58500513) is 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 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 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(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)s3)cc21.
What is the InChIKey of 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 NOHDSVASJBKJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60F2N2S2/c1-5-7-9-11-13-15-35-59(36-16-14-12-10-8-6-2)50-37-39(3)17-28-46(50)47-29-23-43(38-51(47)59)52-33-34-54(65-52)49-31-30-48(53-32-18-40(4)64-53)57-58(49)63-56(42-21-26-45(61)27-22-42)55(62-57)41-19-24-44(60)25-20-41/h17-34,37-38H,5-16,35-36H2,1-4H3.
What are the key properties of 2,3-bis(4-fluorophenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)quinoxaline?
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 899.27 g/mol, XLogP of 18.75, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 58500513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).