4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole

C31H38BFN2O2S2 — CID 164934075

About 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole

4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole (PubChem CID 164934075) has the molecular formula C31H38BFN2O2S2 and a molecular weight of 564.60 g/mol. Its IUPAC name is 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

• Compound Name: 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• PubChem CID: 164934075
• Molecular Formula: C31H38BFN2O2S2
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole
• SMILES: CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4nsnc34)s2)c(F)c1
• InChI: InChI=1S/C31H38BFN2O2S2/c1-7-9-10-20(8-2)11-12-21-13-14-22(25(33)19-21)26-17-18-27(38-26)23-15-16-24(29-28(23)34-39-35-29)32-36-30(3,4)31(5,6)37-32/h13-20H,7-12H2,1-6H3
• InChIKey: YYOYSFBBGBDJSP-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 44.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?

The IUPAC name of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole (CID 164934075) is 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole.

What is the SMILES notation for 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?

The canonical SMILES for 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole is CCCCC(CC)CCc1ccc(-c2ccc(-c3ccc(B4OC(C)(C)C(C)(C)O4)c4nsnc34)s2)c(F)c1.

What is the InChIKey of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?

The InChIKey is YYOYSFBBGBDJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38BFN2O2S2/c1-7-9-10-20(8-2)11-12-21-13-14-22(25(33)19-21)26-17-18-27(38-26)23-15-16-24(29-28(23)34-39-35-29)32-36-30(3,4)31(5,6)37-32/h13-20H,7-12H2,1-6H3.

What are the key properties of 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole?

4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 564.60 g/mol, XLogP of 8.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 164934075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).