1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

C32H25F7NOS+ — CID 169033912

About 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium

1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 169033912) has the molecular formula C32H25F7NOS+ and a molecular weight of 604.61 g/mol. Its IUPAC name is 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
• PubChem CID: 169033912
• Molecular Formula: C32H25F7NOS+
• Molecular Weight: 604.61 g/mol
• Exact Mass: 604.15
• IUPAC Name: 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
• SMILES: Cc1cc2c(oc3cc(F)c(C(F)(F)F)cc32)c(-c2c3sc4c(C(F)(F)F)c(CC(C)C)ccc4c3cc[n+]2C)c1C
• InChI: InChI=1S/C32H25F7NOS/c1-14(2)10-17-6-7-18-19-8-9-40(5)27(30(19)42-29(18)26(17)32(37,38)39)25-16(4)15(3)11-21-20-12-22(31(34,35)36)23(33)13-24(20)41-28(21)25/h6-9,11-14H,10H2,1-5H3/q+1
• InChIKey: VILVNOKVWOBIQV-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.61
LogP ≤ 5	10.44
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 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

The IUPAC name of 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 169033912) is 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

What is the SMILES notation for 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

The canonical SMILES for 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is Cc1cc2c(oc3cc(F)c(C(F)(F)F)cc32)c(-c2c3sc4c(C(F)(F)F)c(CC(C)C)ccc4c3cc[n+]2C)c1C.

What is the InChIKey of 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

The InChIKey is VILVNOKVWOBIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F7NOS/c1-14(2)10-17-6-7-18-19-8-9-40(5)27(30(19)42-29(18)26(17)32(37,38)39)25-16(4)15(3)11-21-20-12-22(31(34,35)36)23(33)13-24(20)41-28(21)25/h6-9,11-14H,10H2,1-5H3/q+1.

What are the key properties of 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 604.61 g/mol, XLogP of 10.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-fluoro-2,3-dimethyl-8-(trifluoromethyl)dibenzofuran-4-yl]-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 169033912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).