4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C38H34F2N4S3 — CID 134531210

IUPAC4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCc1ccc(-c2ccc(-c3c4nccnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C38H34F2N4S3/c1-3-5-7-9-23-11-13-25(27(39)21-23)29-15-17-31(45-29)33-35-36(42-20-19-41-35)34(38-37(33)43-47-44-38)32-18-16-30(46-32)26-14-12-24(22-28(26)40)10-8-6-4-2/h11-22H,3-10H2,1-2H3
InChIKeyDDTUVHLBZPYRGS-UHFFFAOYSA-N
MW680.92 g/mol
LogP12.17
Rot. Bonds12

About 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 134531210) has the molecular formula C38H34F2N4S3 and a molecular weight of 680.92 g/mol. Its IUPAC name is 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

Compound Name4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
PubChem CID134531210
Molecular FormulaC38H34F2N4S3
Molecular Weight680.92 g/mol
Exact Mass680.19
IUPAC Name4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline
SMILESCCCCCc1ccc(-c2ccc(-c3c4nccnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1
InChIInChI=1S/C38H34F2N4S3/c1-3-5-7-9-23-11-13-25(27(39)21-23)29-15-17-31(45-29)33-35-36(42-20-19-41-35)34(38-37(33)43-47-44-38)32-18-16-30(46-32)26-14-12-24(22-28(26)40)10-8-6-4-2/h11-22H,3-10H2,1-2H3
InChIKeyDDTUVHLBZPYRGS-UHFFFAOYSA-N
XLogP12.17
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.92
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline with MolForge

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Related Compounds

2,3-Bis(thiophen-2-yl)pyrazine[2,3-f][1,10]phenanthroline
CID 21304148
4,9-Di(thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
CID 67384162
5-[2,5-Di (thiophen-2-yl)-1h-pyrrol-1-yl]-1,10-phenanthroline
CID 73507538
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500519
2-[5-[2,3-Bis(4-fluorophenyl)-8-(5-methylthiophen-2-yl)quinoxalin-5-yl]thiophen-2-yl]-9-heptadecan-9-yl-7-methylcarbazole
CID 58500619
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-7-methyl-9-octylcarbazole
CID 58500644
2-[5-[6,7-Difluoro-8-(5-methylthiophen-2-yl)-2,3-diphenylquinoxalin-5-yl]thiophen-2-yl]-9-hexyl-7-methylcarbazole
CID 58500691
9-Heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[4-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
CID 88981097
9-Heptadecan-9-yl-2-methyl-7-[5-[8-(5-methylthiophen-2-yl)-2,3-bis[3-(trifluoromethyl)phenyl]quinoxalin-5-yl]thiophen-2-yl]carbazole
CID 88981100
2-[3,5-Di(dibenzothiophen-2-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90050104
2-[3,5-Di(dibenzothiophen-4-yl)phenyl]-5,6-difluoro-1,10-phenanthroline
CID 90050108
4,7-Bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine
CID 121289302

Frequently Asked Questions

What is the IUPAC name of 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The IUPAC name of 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 134531210) is 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline.
What is the SMILES notation for 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The canonical SMILES for 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCc1ccc(-c2ccc(-c3c4nccnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)s4)c4nsnc34)s2)c(F)c1.
What is the InChIKey of 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
The InChIKey is DDTUVHLBZPYRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F2N4S3/c1-3-5-7-9-23-11-13-25(27(39)21-23)29-15-17-31(45-29)33-35-36(42-20-19-41-35)34(38-37(33)43-47-44-38)32-18-16-30(46-32)26-14-12-24(22-28(26)40)10-8-6-4-2/h11-22H,3-10H2,1-2H3.
What are the key properties of 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline?
4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 680.92 g/mol, XLogP of 12.17, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-bis[5-(2-fluoro-4-pentylphenyl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 134531210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).