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

C59H60F2N2S2 — CID 58500552

IUPAC6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C59H60F2N2S2/c1-5-7-9-11-13-21-35-59(36-22-14-12-10-8-6-2)46-37-39(3)27-30-44(46)45-31-29-43(38-47(45)59)48-33-34-50(65-48)52-54(61)53(60)51(49-32-28-40(4)64-49)57-58(52)63-56(42-25-19-16-20-26-42)55(62-57)41-23-17-15-18-24-41/h15-20,23-34,37-38H,5-14,21-22,35-36H2,1-4H3
InChIKeyBCSKJASIFCTRCT-UHFFFAOYSA-N
MW899.27 g/mol
LogP18.75
Rot. Bonds19

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

6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (PubChem CID 58500552) has the molecular formula C59H60F2N2S2 and a molecular weight of 899.27 g/mol. Its IUPAC name is 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.

Molecular Properties

Compound Name6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
PubChem CID58500552
Molecular FormulaC59H60F2N2S2
Molecular Weight899.27 g/mol
Exact Mass898.42
IUPAC Name6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21
InChIInChI=1S/C59H60F2N2S2/c1-5-7-9-11-13-21-35-59(36-22-14-12-10-8-6-2)46-37-39(3)27-30-44(46)45-31-29-43(38-47(45)59)48-33-34-50(65-48)52-54(61)53(60)51(49-32-28-40(4)64-49)57-58(52)63-56(42-25-19-16-20-26-42)55(62-57)41-23-17-15-18-24-41/h15-20,23-34,37-38H,5-14,21-22,35-36H2,1-4H3
InChIKeyBCSKJASIFCTRCT-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The IUPAC name of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline (CID 58500552) is 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline.
What is the SMILES notation for 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The canonical SMILES for 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4c(F)c(F)c(-c5ccc(C)s5)c5nc(-c6ccccc6)c(-c6ccccc6)nc45)s3)cc21.
What is the InChIKey of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
The InChIKey is BCSKJASIFCTRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60F2N2S2/c1-5-7-9-11-13-21-35-59(36-22-14-12-10-8-6-2)46-37-39(3)27-30-44(46)45-31-29-43(38-47(45)59)48-33-34-50(65-48)52-54(61)53(60)51(49-32-28-40(4)64-49)57-58(52)63-56(42-25-19-16-20-26-42)55(62-57)41-23-17-15-18-24-41/h15-20,23-34,37-38H,5-14,21-22,35-36H2,1-4H3.
What are the key properties of 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline?
6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline 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 6,7-difluoro-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxaline is sourced from PubChem (CID 58500552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).