7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine

C83H78FN6+3 — CID 161198205

About 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine

7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine (PubChem CID 161198205) has the molecular formula C83H78FN6+3 and a molecular weight of 1181.60 g/mol. Its IUPAC name is 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine.

Molecular Properties

• Compound Name: 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine
• PubChem CID: 161198205
• Molecular Formula: C83H78FN6+3
• Molecular Weight: 1181.60 g/mol
• Exact Mass: 1180.64
• IUPAC Name: 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine
• SMILES: Cc1cc2c(cc1-c1ccc(-c3ccc(F)cc3)c[n+]1C)C(C)(C)c1ncccc1-2.Cc1ccc(-c2ccc(-c3cc4c(cc3C)-c3cccnc3C4(C)C)[n+](C)c2)cc1.[2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc4c(cc3C)-c3cccnc3C4(C)C)[n+](C)c2)cc1
• InChI: InChI=1S/2C28H27N2.C27H24FN2/c2*1-18-8-10-20(11-9-18)21-12-13-26(30(5)17-21)23-16-25-24(15-19(23)2)22-7-6-14-29-27(22)28(25,3)4;1-17-14-23-21-6-5-13-29-26(21)27(2,3)24(23)15-22(17)25-12-9-19(16-30(25)4)18-7-10-20(28)11-8-18/h2*6-17H,1-5H3;5-16H,1-4H3/q3*+1/i1D3
• InChIKey: MCJIAEYETIJJBV-GXXYEPOPSA-N
• XLogP: 18.32
• TPSA: 50.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1181.60
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine?

The IUPAC name of 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine (CID 161198205) is 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine.

What is the SMILES notation for 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine?

The canonical SMILES for 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine is Cc1cc2c(cc1-c1ccc(-c3ccc(F)cc3)c[n+]1C)C(C)(C)c1ncccc1-2.Cc1ccc(-c2ccc(-c3cc4c(cc3C)-c3cccnc3C4(C)C)[n+](C)c2)cc1.[2H]C([2H])([2H])c1ccc(-c2ccc(-c3cc4c(cc3C)-c3cccnc3C4(C)C)[n+](C)c2)cc1.

What is the InChIKey of 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine?

The InChIKey is MCJIAEYETIJJBV-GXXYEPOPSA-N. The full InChI is InChI=1S/2C28H27N2.C27H24FN2/c2*1-18-8-10-20(11-9-18)21-12-13-26(30(5)17-21)23-16-25-24(15-19(23)2)22-7-6-14-29-27(22)28(25,3)4;1-17-14-23-21-6-5-13-29-26(21)27(2,3)24(23)15-22(17)25-12-9-19(16-30(25)4)18-7-10-20(28)11-8-18/h2*6-17H,1-5H3;5-16H,1-4H3/q3*+1/i1D3;;.

What are the key properties of 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine?

7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine has a molecular weight of 1181.60 g/mol, XLogP of 18.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-6,9,9-trimethylindeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-(4-methylphenyl)pyridin-1-ium-2-yl]indeno[2,1-b]pyridine;6,9,9-trimethyl-7-[1-methyl-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium-2-yl]indeno[2,1-b]pyridine is sourced from PubChem (CID 161198205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).