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

C61H64F2N2S2 — CID 58500605

IUPAC5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)cc3C)cc21
InChIInChI=1S/C61H64F2N2S2/c1-7-9-11-13-15-17-33-61(34-18-16-14-12-10-8-2)52-35-39(3)19-29-48(52)49-30-24-45(38-53(49)61)60-41(5)37-55(67-60)51-32-31-50(54-36-40(4)42(6)66-54)58-59(51)65-57(44-22-27-47(63)28-23-44)56(64-58)43-20-25-46(62)26-21-43/h19-32,35-38H,7-18,33-34H2,1-6H3
InChIKeyROGVGEFCCAAUDB-UHFFFAOYSA-N
MW927.33 g/mol
LogP19.37
Rot. Bonds19

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

5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline (PubChem CID 58500605) has the molecular formula C61H64F2N2S2 and a molecular weight of 927.33 g/mol. Its IUPAC name is 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline.

Molecular Properties

Compound Name5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline
PubChem CID58500605
Molecular FormulaC61H64F2N2S2
Molecular Weight927.33 g/mol
Exact Mass926.45
IUPAC Name5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)cc3C)cc21
InChIInChI=1S/C61H64F2N2S2/c1-7-9-11-13-15-17-33-61(34-18-16-14-12-10-8-2)52-35-39(3)19-29-48(52)49-30-24-45(38-53(49)61)60-41(5)37-55(67-60)51-32-31-50(54-36-40(4)42(6)66-54)58-59(51)65-57(44-22-27-47(63)28-23-44)56(64-58)43-20-25-46(62)26-21-43/h19-32,35-38H,7-18,33-34H2,1-6H3
InChIKeyROGVGEFCCAAUDB-UHFFFAOYSA-N
XLogP19.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.33
LogP ≤ 519.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline?
The IUPAC name of 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline (CID 58500605) is 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline.
What is the SMILES notation for 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline?
The canonical SMILES for 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline is CCCCCCCCC1(CCCCCCCC)c2cc(C)ccc2-c2ccc(-c3sc(-c4ccc(-c5cc(C)c(C)s5)c5nc(-c6ccc(F)cc6)c(-c6ccc(F)cc6)nc45)cc3C)cc21.
What is the InChIKey of 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline?
The InChIKey is ROGVGEFCCAAUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H64F2N2S2/c1-7-9-11-13-15-17-33-61(34-18-16-14-12-10-8-2)52-35-39(3)19-29-48(52)49-30-24-45(38-53(49)61)60-41(5)37-55(67-60)51-32-31-50(54-36-40(4)42(6)66-54)58-59(51)65-57(44-22-27-47(63)28-23-44)56(64-58)43-20-25-46(62)26-21-43/h19-32,35-38H,7-18,33-34H2,1-6H3.
What are the key properties of 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline?
5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline has a molecular weight of 927.33 g/mol, XLogP of 19.37, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethylthiophen-2-yl)-2,3-bis(4-fluorophenyl)-8-[4-methyl-5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]quinoxaline is sourced from PubChem (CID 58500605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).