4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

C42H38F4N4S2 — CID 134531202

About 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline

4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (PubChem CID 134531202) has the molecular formula C42H38F4N4S2 and a molecular weight of 738.92 g/mol. Its IUPAC name is 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

Molecular Properties

• Compound Name: 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
• PubChem CID: 134531202
• Molecular Formula: C42H38F4N4S2
• Molecular Weight: 738.92 g/mol
• Exact Mass: 738.25
• IUPAC Name: 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline
• SMILES: CCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)cc4)c4nc(C(F)(F)F)c(C)nc34)s2)cc1
• InChI: InChI=1S/C42H38F4N4S2/c1-4-6-8-10-26-12-15-29(16-13-26)33-22-23-34(51-33)36-38-37(48-41(25(3)47-38)42(44,45)46)35(39-40(36)50-52-49-39)30-19-17-28(18-20-30)31-21-14-27(24-32(31)43)11-9-7-5-2/h12-24H,4-11H2,1-3H3
• InChIKey: BVQXAVTZPIQSKX-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.92
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The IUPAC name of 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (CID 134531202) is 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline.

What is the SMILES notation for 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The canonical SMILES for 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is CCCCCc1ccc(-c2ccc(-c3c4nsnc4c(-c4ccc(-c5ccc(CCCCC)cc5F)cc4)c4nc(C(F)(F)F)c(C)nc34)s2)cc1.

What is the InChIKey of 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

The InChIKey is BVQXAVTZPIQSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F4N4S2/c1-4-6-8-10-26-12-15-29(16-13-26)33-22-23-34(51-33)36-38-37(48-41(25(3)47-38)42(44,45)46)35(39-40(36)50-52-49-39)30-19-17-28(18-20-30)31-21-14-27(24-32(31)43)11-9-7-5-2/h12-24H,4-11H2,1-3H3.

What are the key properties of 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline?

4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline has a molecular weight of 738.92 g/mol, XLogP of 13.30, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-fluoro-4-pentylphenyl)phenyl]-7-methyl-9-[5-(4-pentylphenyl)thiophen-2-yl]-6-(trifluoromethyl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline is sourced from PubChem (CID 134531202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).