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

C31H25F5NOS+ — CID 169033828

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

1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (PubChem CID 169033828) has the molecular formula C31H25F5NOS+ and a molecular weight of 554.60 g/mol. Its IUPAC name is 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

Molecular Properties

• Compound Name: 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
• PubChem CID: 169033828
• Molecular Formula: C31H25F5NOS+
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.16
• IUPAC Name: 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
• SMILES: Cc1cc2c(oc3cc(F)c(F)cc32)c(-c2c3sc4c(C(F)(F)F)c(CC(C)C)ccc4c3cc[n+]2C)c1C
• InChI: InChI=1S/C31H25F5NOS/c1-14(2)10-17-6-7-18-19-8-9-37(5)27(30(19)39-29(18)26(17)31(34,35)36)25-16(4)15(3)11-21-20-12-22(32)23(33)13-24(20)38-28(21)25/h6-9,11-14H,10H2,1-5H3/q+1
• InChIKey: WFEABOQAGQICKD-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 17.02 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	9.56
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-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium?

The IUPAC name of 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium (CID 169033828) is 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium.

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

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

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

The InChIKey is WFEABOQAGQICKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5NOS/c1-14(2)10-17-6-7-18-19-8-9-37(5)27(30(19)39-29(18)26(17)31(34,35)36)25-16(4)15(3)11-21-20-12-22(32)23(33)13-24(20)38-28(21)25/h6-9,11-14H,10H2,1-5H3/q+1.

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

1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium has a molecular weight of 554.60 g/mol, XLogP of 9.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(7,8-difluoro-2,3-dimethyldibenzofuran-4-yl)-2-methyl-7-(2-methylpropyl)-8-(trifluoromethyl)-[1]benzothiolo[2,3-c]pyridin-2-ium is sourced from PubChem (CID 169033828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).