2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium

C₁₁₀H₁₁₆F₆N₁₆+4 — CID 159318298

About 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium

2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium (PubChem CID 159318298) has the molecular formula C₁₁₀H₁₁₆F₆N₁₆+4 and a molecular weight of 1779.26 g/mol. Its IUPAC name is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium.

Molecular Properties

• Compound Name: 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium
• PubChem CID: 159318298
• Molecular Formula: C₁₁₀H₁₁₆F₆N₁₆+4
• Molecular Weight: 1779.26 g/mol
• Exact Mass: 1777.96
• IUPAC Name: 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium
• SMILES: Cc1c(-c2nc3nc4ccccc4nc3c(C)[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C)nc3[n+](C)c2-c2cc(C(C)(C)C)c3ccccc3c2C)c(C)c1.Cc1nc2nc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c(C)c2nc1C(F)(F)F.[2H]C([2H])([2H])c1nc2nc(C)c(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c2nc1C
• InChI: InChI=1S/C33H34F3N4.C27H27N4.C25H26F3N4.C25H29N4/c1-17-14-18(2)26(19(3)15-17)27-28(40(9)31-30(38-27)39-29(21(5)37-31)33(34,35)36)24-16-25(32(6,7)8)23-13-11-10-12-22(23)20(24)4;1-16-18-11-7-8-12-19(18)21(27(3,4)5)15-20(16)26-30-25-24(17(2)31(26)6)28-22-13-9-10-14-23(22)29-25;1-13-16-10-8-9-11-17(16)19(24(4,5)6)12-18(13)23-31-22-20(15(3)32(23)7)30-21(14(2)29-22)25(26,27)28;1-14-18-11-9-10-12-19(18)21(25(5,6)7)13-20(14)22-17(4)27-23-24(29(22)8)28-16(3)15(2)26-23/h10-16H,1-9H3;7-15H,1-6H3;8-12H,1-7H3;9-13H,1-8H3/q4*+1/i;;;2D3
• InChIKey: QBOZNMZOBAAQLA-QVNATXKLSA-N
• XLogP: 25.04
• TPSA: 170.20 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1779.26
LogP ≤ 5	25.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?

The IUPAC name of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium (CID 159318298) is 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium.

What is the SMILES notation for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?

The canonical SMILES for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium is Cc1c(-c2nc3nc4ccccc4nc3c(C)[n+]2C)cc(C(C)(C)C)c2ccccc12.Cc1cc(C)c(-c2nc3nc(C(F)(F)F)c(C)nc3[n+](C)c2-c2cc(C(C)(C)C)c3ccccc3c2C)c(C)c1.Cc1nc2nc(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c(C)c2nc1C(F)(F)F.[2H]C([2H])([2H])c1nc2nc(C)c(-c3cc(C(C)(C)C)c4ccccc4c3C)[n+](C)c2nc1C.

What is the InChIKey of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?

The InChIKey is QBOZNMZOBAAQLA-QVNATXKLSA-N. The full InChI is InChI=1S/C33H34F3N4.C27H27N4.C25H26F3N4.C25H29N4/c1-17-14-18(2)26(19(3)15-17)27-28(40(9)31-30(38-27)39-29(21(5)37-31)33(34,35)36)24-16-25(32(6,7)8)23-13-11-10-12-22(23)20(24)4;1-16-18-11-7-8-12-19(18)21(27(3,4)5)15-20(16)26-30-25-24(17(2)31(26)6)28-22-13-9-10-14-23(22)29-25;1-13-16-10-8-9-11-17(16)19(24(4,5)6)12-18(13)23-31-22-20(15(3)32(23)7)30-21(14(2)29-22)25(26,27)28;1-14-18-11-9-10-12-19(18)21(25(5,6)7)13-20(14)22-17(4)27-23-24(29(22)8)28-16(3)15(2)26-23/h10-16H,1-9H3;7-15H,1-6H3;8-12H,1-7H3;9-13H,1-8H3/q4*+1/i;;;2D3.

What are the key properties of 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium?

2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium has a molecular weight of 1779.26 g/mol, XLogP of 25.04, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4-dimethylbenzo[g]pteridin-3-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,7-dimethyl-6-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-1,3,7-trimethyl-6-(trideuteriomethyl)pyrazino[2,3-b]pyrazin-1-ium;2-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,4,7-trimethyl-6-(trifluoromethyl)pteridin-3-ium is sourced from PubChem (CID 159318298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159318298 — identifiers, structure, computed properties (public domain)

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