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

C34H30F4NOS+ — CID 169033843

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

7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium (PubChem CID 169033843) has the molecular formula C34H30F4NOS+ and a molecular weight of 576.68 g/mol. Its IUPAC name is 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2-methylpropyl)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-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium
• PubChem CID: 169033843
• Molecular Formula: C34H30F4NOS+
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.20
• IUPAC Name: 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium
• SMILES: Cc1cc2c(cc1F)oc1c(-c3c4sc(-c5ccc(CC(C)C)cc5)c(C(F)(F)F)c4cc[n+]3C)c(C)c(C)cc12
• InChI: InChI=1S/C34H30F4NOS/c1-17(2)13-21-7-9-22(10-8-21)32-29(34(36,37)38)23-11-12-39(6)30(33(23)41-32)28-20(5)18(3)14-25-24-15-19(4)26(35)16-27(24)40-31(25)28/h7-12,14-17H,13H2,1-6H3/q+1
• InChIKey: YFRLGOSDJGVPKC-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	10.24
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-methylpropyl)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-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium (CID 169033843) is 7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2-methylpropyl)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-methylpropyl)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-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium is Cc1cc2c(cc1F)oc1c(-c3c4sc(-c5ccc(CC(C)C)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-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium?

The InChIKey is YFRLGOSDJGVPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F4NOS/c1-17(2)13-21-7-9-22(10-8-21)32-29(34(36,37)38)23-11-12-39(6)30(33(23)41-32)28-20(5)18(3)14-25-24-15-19(4)26(35)16-27(24)40-31(25)28/h7-12,14-17H,13H2,1-6H3/q+1.

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

7-(7-fluoro-2,3,8-trimethyldibenzofuran-4-yl)-6-methyl-2-[4-(2-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium has a molecular weight of 576.68 g/mol, XLogP of 10.24, 4 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-methylpropyl)phenyl]-3-(trifluoromethyl)thieno[2,3-c]pyridin-6-ium is sourced from PubChem (CID 169033843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).