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

C61H60F6N2S2 — CID 88981098

IUPAC5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(C(F)(F)F)cc6)c(-c6ccc(C(F)(F)F)cc6)nc45)s3)cc21
InChIInChI=1S/C61H60F6N2S2/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(71-52)49-31-30-48(53-32-18-40(4)70-53)57-58(49)69-56(42-21-26-45(27-22-42)61(65,66)67)55(68-57)41-19-24-44(25-20-41)60(62,63)64/h17-34,37-38H,5-16,35-36H2,1-4H3
InChIKeyUHTPXDVDPHVZCW-UHFFFAOYSA-N
MW999.29 g/mol
LogP20.51
Rot. Bonds19

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

5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline (PubChem CID 88981098) has the molecular formula C61H60F6N2S2 and a molecular weight of 999.29 g/mol. Its IUPAC name is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline.

Molecular Properties

Compound Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline
PubChem CID88981098
Molecular FormulaC61H60F6N2S2
Molecular Weight999.29 g/mol
Exact Mass998.41
IUPAC Name5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(C(F)(F)F)cc6)c(-c6ccc(C(F)(F)F)cc6)nc45)s3)cc21
InChIInChI=1S/C61H60F6N2S2/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(71-52)49-31-30-48(53-32-18-40(4)70-53)57-58(49)69-56(42-21-26-45(27-22-42)61(65,66)67)55(68-57)41-19-24-44(25-20-41)60(62,63)64/h17-34,37-38H,5-16,35-36H2,1-4H3
InChIKeyUHTPXDVDPHVZCW-UHFFFAOYSA-N
XLogP20.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.29
LogP ≤ 520.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline 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 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline?
The IUPAC name of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline (CID 88981098) is 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline.
What is the SMILES notation for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline?
The canonical SMILES for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3ccc(-c4ccc(-c5ccc(C)s5)c5nc(-c6ccc(C(F)(F)F)cc6)c(-c6ccc(C(F)(F)F)cc6)nc45)s3)cc21.
What is the InChIKey of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline?
The InChIKey is UHTPXDVDPHVZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60F6N2S2/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(71-52)49-31-30-48(53-32-18-40(4)70-53)57-58(49)69-56(42-21-26-45(27-22-42)61(65,66)67)55(68-57)41-19-24-44(25-20-41)60(62,63)64/h17-34,37-38H,5-16,35-36H2,1-4H3.
What are the key properties of 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline?
5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline has a molecular weight of 999.29 g/mol, XLogP of 20.51, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxaline is sourced from PubChem (CID 88981098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).