7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium

C32H23F7NOS+ — CID 169033887

About 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium

7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium (PubChem CID 169033887) has the molecular formula C32H23F7NOS+ and a molecular weight of 602.60 g/mol. Its IUPAC name is 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium.

Molecular Properties

• Compound Name: 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium
• PubChem CID: 169033887
• Molecular Formula: C32H23F7NOS+
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.14
• IUPAC Name: 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium
• SMILES: Cc1cc2c(cc1F)oc1c(-c3c4sc(-c5ccc(CC(F)(F)F)cc5)c(C(F)(F)F)c4cc[n+]3C)c(C)c(C)cc12
• InChI: InChI=1S/C32H23F7NOS/c1-15-11-22-21-12-16(2)23(33)13-24(21)41-28(22)25(17(15)3)27-30-20(9-10-40(27)4)26(32(37,38)39)29(42-30)19-7-5-18(6-8-19)14-31(34,35)36/h5-13H,14H2,1-4H3/q+1
• InChIKey: LCMSIRPKARQSNM-UHFFFAOYSA-N
• XLogP: 10.15
• 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	602.60
LogP ≤ 5	10.15
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 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium?

The IUPAC name of 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium (CID 169033887) is 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium.

What is the SMILES notation for 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium?

The canonical SMILES for 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium is Cc1cc2c(cc1F)oc1c(-c3c4sc(-c5ccc(CC(F)(F)F)cc5)c(C(F)(F)F)c4cc[n+]3C)c(C)c(C)cc12.

What is the InChIKey of 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium?

The InChIKey is LCMSIRPKARQSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F7NOS/c1-15-11-22-21-12-16(2)23(33)13-24(21)41-28(22)25(17(15)3)27-30-20(9-10-40(27)4)26(32(37,38)39)29(42-30)19-7-5-18(6-8-19)14-31(34,35)36/h5-13H,14H2,1-4H3/q+1.

What are the key properties of 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium?

7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium has a molecular weight of 602.60 g/mol, XLogP of 10.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2,2,2-trifluoroethyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium is sourced from PubChem (CID 169033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).