3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium

C100H112F12N8+4 — CID 160901337

IUPAC3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium
SMILESCc1cccc(C)c1-c1c[n+](C)n2c1C(C)(CC(F)(F)F)C(C)(C)c1cccc(C)c1-2.Cc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(CC(F)(F)F)C2(C)C.Cc1cccc2c1-n1c(cc(-c3ccccc3)[n+]1C)C(C)(CC(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1cccc(C)c1-c1c[n+](C)n2c1C(C)(CC(F)(F)F)C(C)(C)c1cccc(C)c1-2
InChIInChI=1S/2C26H30F3N2.2C24H26F3N2/c2*1-16-10-8-11-17(2)21(16)19-14-30(7)31-22-18(3)12-9-13-20(22)24(4,5)25(6,23(19)31)15-26(27,28)29;1-16-10-9-13-19-20(16)29-21(23(4,22(19,2)3)15-24(25,26)27)18(14-28(29)5)17-11-7-6-8-12-17;1-16-10-9-13-18-21(16)29-20(23(4,22(18,2)3)15-24(25,26)27)14-19(28(29)5)17-11-7-6-8-12-17/h2*8-14H,15H2,1-7H3;2*6-14H,15H2,1-5H3/q4*+1/i1D3;;;
InChIKeyZRUMKXKLLXIVOI-AGUGZIQGSA-N
MW1657.05 g/mol
LogP24.35
Rot. Bonds9

About 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium

3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium (PubChem CID 160901337) has the molecular formula C100H112F12N8+4 and a molecular weight of 1657.05 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium
PubChem CID160901337
Molecular FormulaC100H112F12N8+4
Molecular Weight1657.05 g/mol
Exact Mass1655.90
IUPAC Name3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium
SMILESCc1cccc(C)c1-c1c[n+](C)n2c1C(C)(CC(F)(F)F)C(C)(C)c1cccc(C)c1-2.Cc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(CC(F)(F)F)C2(C)C.Cc1cccc2c1-n1c(cc(-c3ccccc3)[n+]1C)C(C)(CC(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1cccc(C)c1-c1c[n+](C)n2c1C(C)(CC(F)(F)F)C(C)(C)c1cccc(C)c1-2
InChIInChI=1S/2C26H30F3N2.2C24H26F3N2/c2*1-16-10-8-11-17(2)21(16)19-14-30(7)31-22-18(3)12-9-13-20(22)24(4,5)25(6,23(19)31)15-26(27,28)29;1-16-10-9-13-19-20(16)29-21(23(4,22(19,2)3)15-24(25,26)27)18(14-28(29)5)17-11-7-6-8-12-17;1-16-10-9-13-18-21(16)29-20(23(4,22(18,2)3)15-24(25,26)27)14-19(28(29)5)17-11-7-6-8-12-17/h2*8-14H,15H2,1-7H3;2*6-14H,15H2,1-5H3/q4*+1/i1D3;;;
InChIKeyZRUMKXKLLXIVOI-AGUGZIQGSA-N
XLogP24.35
TPSA35.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001657.05
LogP ≤ 524.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium with MolForge

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Related Compounds

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copper;bis(3,5-bis(trifluoromethyl)pyrazol-1-ide);copper(1+);N-[4-(3-isoquinolin-3-ylphenyl)phenyl]-4-methyl-N-(4-methylphenyl)aniline
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CID 123386286

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
The IUPAC name of 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium (CID 160901337) is 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
The canonical SMILES for 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium is Cc1cccc(C)c1-c1c[n+](C)n2c1C(C)(CC(F)(F)F)C(C)(C)c1cccc(C)c1-2.Cc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(CC(F)(F)F)C2(C)C.Cc1cccc2c1-n1c(cc(-c3ccccc3)[n+]1C)C(C)(CC(F)(F)F)C2(C)C.[2H]C([2H])([2H])c1cccc(C)c1-c1c[n+](C)n2c1C(C)(CC(F)(F)F)C(C)(C)c1cccc(C)c1-2.
What is the InChIKey of 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
The InChIKey is ZRUMKXKLLXIVOI-AGUGZIQGSA-N. The full InChI is InChI=1S/2C26H30F3N2.2C24H26F3N2/c2*1-16-10-8-11-17(2)21(16)19-14-30(7)31-22-18(3)12-9-13-20(22)24(4,5)25(6,23(19)31)15-26(27,28)29;1-16-10-9-13-19-20(16)29-21(23(4,22(19,2)3)15-24(25,26)27)18(14-28(29)5)17-11-7-6-8-12-17;1-16-10-9-13-18-21(16)29-20(23(4,22(18,2)3)15-24(25,26)27)14-19(28(29)5)17-11-7-6-8-12-17/h2*8-14H,15H2,1-7H3;2*6-14H,15H2,1-5H3/q4*+1/i1D3;;;.
What are the key properties of 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium?
3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium has a molecular weight of 1657.05 g/mol, XLogP of 24.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-1,4,5,5,9-pentamethyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-2-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium;1,4,5,5,9-pentamethyl-3-phenyl-4-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]quinolin-1-ium is sourced from PubChem (CID 160901337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).