6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium

C33H22F4NOS+ — CID 169033866

About 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium

6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium (PubChem CID 169033866) has the molecular formula C33H22F4NOS+ and a molecular weight of 556.60 g/mol. Its IUPAC name is 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium.

Molecular Properties

• Compound Name: 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
• PubChem CID: 169033866
• Molecular Formula: C33H22F4NOS+
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.14
• IUPAC Name: 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium
• SMILES: Cc1cc2c(oc3cc(C(F)(F)F)c(F)cc32)c(-c2c3ccc(-c4cc5ccccc5s4)cc3cc[n+]2C)c1C
• InChI: InChI=1S/C33H22F4NOS/c1-17-12-24-23-15-26(34)25(33(35,36)37)16-27(23)39-32(24)30(18(17)2)31-22-9-8-21(13-19(22)10-11-38(31)3)29-14-20-6-4-5-7-28(20)40-29/h4-16H,1-3H3/q+1
• InChIKey: SSZKFVFEWQLQMI-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The IUPAC name of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium (CID 169033866) is 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium.

What is the SMILES notation for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The canonical SMILES for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium is Cc1cc2c(oc3cc(C(F)(F)F)c(F)cc32)c(-c2c3ccc(-c4cc5ccccc5s4)cc3cc[n+]2C)c1C.

What is the InChIKey of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

The InChIKey is SSZKFVFEWQLQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F4NOS/c1-17-12-24-23-15-26(34)25(33(35,36)37)16-27(23)39-32(24)30(18(17)2)31-22-9-8-21(13-19(22)10-11-38(31)3)29-14-20-6-4-5-7-28(20)40-29/h4-16H,1-3H3/q+1.

What are the key properties of 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium?

6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium has a molecular weight of 556.60 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1-benzothiophen-2-yl)-1-[8-fluoro-2,3-dimethyl-7-(trifluoromethyl)dibenzofuran-4-yl]-2-methylisoquinolin-2-ium is sourced from PubChem (CID 169033866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).