6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium

C45H44F8N4+4 — CID 156799401

IUPAC6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium
SMILESC[n+]1cc(F)ccc1-c1ccc(F)cc1F.C[n+]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc[n+]1C1(C)c2cc(F)cc(F)c2-c2ccc(C(F)(F)F)c[n+]21
InChIInChI=1S/C33H35F5N3.C12H9F3N/c1-30(2,3)20-11-13-39(8)27(15-20)28-16-21(31(4,5)6)12-14-40(28)32(7)24-17-23(34)18-25(35)29(24)26-10-9-22(19-41(26)32)33(36,37)38;1-16-7-9(14)3-5-12(16)10-4-2-8(13)6-11(10)15/h9-19H,1-8H3;2-7H,1H3/q+3;+1
InChIKeyJDTLGNOKSODOKL-UHFFFAOYSA-N
MW792.86 g/mol
LogP9.49
Rot. Bonds3

About 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium

6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium (PubChem CID 156799401) has the molecular formula C45H44F8N4+4 and a molecular weight of 792.86 g/mol. Its IUPAC name is 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium.

Molecular Properties

Compound Name6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium
PubChem CID156799401
Molecular FormulaC45H44F8N4+4
Molecular Weight792.86 g/mol
Exact Mass792.34
IUPAC Name6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium
SMILESC[n+]1cc(F)ccc1-c1ccc(F)cc1F.C[n+]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc[n+]1C1(C)c2cc(F)cc(F)c2-c2ccc(C(F)(F)F)c[n+]21
InChIInChI=1S/C33H35F5N3.C12H9F3N/c1-30(2,3)20-11-13-39(8)27(15-20)28-16-21(31(4,5)6)12-14-40(28)32(7)24-17-23(34)18-25(35)29(24)26-10-9-22(19-41(26)32)33(36,37)38;1-16-7-9(14)3-5-12(16)10-4-2-8(13)6-11(10)15/h9-19H,1-8H3;2-7H,1H3/q+3;+1
InChIKeyJDTLGNOKSODOKL-UHFFFAOYSA-N
XLogP9.49
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium?
The IUPAC name of 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium (CID 156799401) is 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium.
What is the SMILES notation for 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium?
The canonical SMILES for 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium is C[n+]1cc(F)ccc1-c1ccc(F)cc1F.C[n+]1ccc(C(C)(C)C)cc1-c1cc(C(C)(C)C)cc[n+]1C1(C)c2cc(F)cc(F)c2-c2ccc(C(F)(F)F)c[n+]21.
What is the InChIKey of 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium?
The InChIKey is JDTLGNOKSODOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F5N3.C12H9F3N/c1-30(2,3)20-11-13-39(8)27(15-20)28-16-21(31(4,5)6)12-14-40(28)32(7)24-17-23(34)18-25(35)29(24)26-10-9-22(19-41(26)32)33(36,37)38;1-16-7-9(14)3-5-12(16)10-4-2-8(13)6-11(10)15/h9-19H,1-8H3;2-7H,1H3/q+3;+1.
What are the key properties of 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium?
6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium has a molecular weight of 792.86 g/mol, XLogP of 9.49, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-tert-butyl-2-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)pyridin-1-ium-1-yl]-8,10-difluoro-6-methyl-3-(trifluoromethyl)pyrido[2,1-a]isoindol-5-ium;2-(2,4-difluorophenyl)-5-fluoro-1-methylpyridin-1-ium is sourced from PubChem (CID 156799401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).