2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium

C126H138F12N16+6 — CID 162064690

About 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium

2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium (PubChem CID 162064690) has the molecular formula C126H138F12N16+6 and a molecular weight of 2107.60 g/mol. Its IUPAC name is 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium.

Molecular Properties

• Compound Name: 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium
• PubChem CID: 162064690
• Molecular Formula: C126H138F12N16+6
• Molecular Weight: 2107.60 g/mol
• Exact Mass: 2106.13
• IUPAC Name: 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium
• SMILES: Cc1cc(C)cc(-c2nc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC(F)(F)F)c1.Cc1cccc2c1-n1c(nc(-c3ccccc3)[n+]1C)C(C)(CC(F)(F)F)C2(C)C.Cc1cccc2c1-n1c(nc(C)[n+]1C)C(C)(CC(F)(F)F)C2(C)C.Cc1cccc2c3ccccc3c3cc(C)n(C)[n+]3c12.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.[2H]C([2H])([2H])c1cc(C)cc(-c2nc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC(F)(F)F)c1
• InChI: InChI=1S/2C25H29F3N3.C23H25F3N3.C18H23F3N3.C18H17N2.C17H15N2/c2*1-15-11-16(2)13-18(12-15)21-29-22-24(6,14-25(26,27)28)23(4,5)19-10-8-9-17(3)20(19)31(22)30(21)7;1-15-10-9-13-17-18(15)29-20(22(4,21(17,2)3)14-23(24,25)26)27-19(28(29)5)16-11-7-6-8-12-16;1-11-8-7-9-13-14(11)24-15(22-12(2)23(24)6)17(5,16(13,3)4)10-18(19,20)21;1-12-7-6-10-16-14-8-4-5-9-15(14)17-11-13(2)19(3)20(17)18(12)16;1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-18(2)19(16)17(12)15/h2*8-13H,14H2,1-7H3;6-13H,14H2,1-5H3;7-9H,10H2,1-6H3;4-11H,1-3H3;3-11H,1-2H3/q6*+1/i1D3
• InChIKey: GYFIYKAUMNSODC-QWDFIQIRSA-N
• XLogP: 27.63
• TPSA: 104.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2107.60
LogP ≤ 5	27.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium?

The IUPAC name of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium (CID 162064690) is 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium.

What is the SMILES notation for 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium?

The canonical SMILES for 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium is Cc1cc(C)cc(-c2nc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC(F)(F)F)c1.Cc1cccc2c1-n1c(nc(-c3ccccc3)[n+]1C)C(C)(CC(F)(F)F)C2(C)C.Cc1cccc2c1-n1c(nc(C)[n+]1C)C(C)(CC(F)(F)F)C2(C)C.Cc1cccc2c3ccccc3c3cc(C)n(C)[n+]3c12.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.[2H]C([2H])([2H])c1cc(C)cc(-c2nc3n([n+]2C)-c2c(C)cccc2C(C)(C)C3(C)CC(F)(F)F)c1.

What is the InChIKey of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium?

The InChIKey is GYFIYKAUMNSODC-QWDFIQIRSA-N. The full InChI is InChI=1S/2C25H29F3N3.C23H25F3N3.C18H23F3N3.C18H17N2.C17H15N2/c2*1-15-11-16(2)13-18(12-15)21-29-22-24(6,14-25(26,27)28)23(4,5)19-10-8-9-17(3)20(19)31(22)30(21)7;1-15-10-9-13-17-18(15)29-20(22(4,21(17,2)3)14-23(24,25)26)27-19(28(29)5)16-11-7-6-8-12-16;1-11-8-7-9-13-14(11)24-15(22-12(2)23(24)6)17(5,16(13,3)4)10-18(19,20)21;1-12-7-6-10-16-14-8-4-5-9-15(14)17-11-13(2)19(3)20(17)18(12)16;1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-18(2)19(16)17(12)15/h2*8-13H,14H2,1-7H3;6-13H,14H2,1-5H3;7-9H,10H2,1-6H3;4-11H,1-3H3;3-11H,1-2H3/q6*+1/i1D3;;;;;.

What are the key properties of 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium?

2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium has a molecular weight of 2107.60 g/mol, XLogP of 27.63, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;1,2,4,5,5,9-hexamethyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-[3-methyl-5-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-a]quinolin-1-ium;1,2,11-trimethylpyrazolo[2,3-f]phenanthridin-12-ium is sourced from PubChem (CID 162064690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).