1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium

C96H93F19N12S2+6 — CID 160871734

About 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium

1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium (PubChem CID 160871734) has the molecular formula C96H93F19N12S2+6 and a molecular weight of 1839.98 g/mol. Its IUPAC name is 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium.

Molecular Properties

• Compound Name: 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium
• PubChem CID: 160871734
• Molecular Formula: C96H93F19N12S2+6
• Molecular Weight: 1839.98 g/mol
• Exact Mass: 1838.68
• IUPAC Name: 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium
• SMILES: CCc1c(C)nc2c3c(F)c(F)sc3c(F)c(C)c2[n+]1C.CCc1c(C)nc2c3sc(F)c(F)c3c(F)c(C)c2[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2c(C)n[n+]1C.CCc1c2cc3ccccc3c(C(F)(C(F)(F)F)C(F)(F)F)c2nc(C)[n+]1C.CCc1c2cc3ccccc3c(C(F)(F)F)c2nc(C)[n+]1C.CCc1c2cc3ccccc3c(F)c2nc(C)[n+]1C
• InChI: InChI=1S/C19H16F7N2.C17H16F3N2.C16H16FN2.2C15H14F3N2S.C14H17F2N2/c1-4-14-13-9-11-7-5-6-8-12(11)15(16(13)27-10(2)28(14)3)17(20,18(21,22)23)19(24,25)26;1-4-14-13-9-11-7-5-6-8-12(11)15(17(18,19)20)16(13)21-10(2)22(14)3;1-4-14-13-9-11-7-5-6-8-12(11)15(17)16(13)18-10(2)19(14)3;1-5-8-7(3)19-12-9-11(17)15(18)21-14(9)10(16)6(2)13(12)20(8)4;1-5-8-7(3)19-12-13(20(8)4)6(2)10(16)9-11(17)15(18)21-14(9)12;1-6-10-12-11(9(4)17-18(10)5)7(2)13(15)8(3)14(12)16/h5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;2*5H2,1-4H3;6H2,1-5H3/q6*+1
• InChIKey: STQORAMGRJPSQG-UHFFFAOYSA-N
• XLogP: 23.26
• TPSA: 100.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1839.98
LogP ≤ 5	23.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium?

The IUPAC name of 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium (CID 160871734) is 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium.

What is the SMILES notation for 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium?

The canonical SMILES for 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium is CCc1c(C)nc2c3c(F)c(F)sc3c(F)c(C)c2[n+]1C.CCc1c(C)nc2c3sc(F)c(F)c3c(F)c(C)c2[n+]1C.CCc1c2c(F)c(C)c(F)c(C)c2c(C)n[n+]1C.CCc1c2cc3ccccc3c(C(F)(C(F)(F)F)C(F)(F)F)c2nc(C)[n+]1C.CCc1c2cc3ccccc3c(C(F)(F)F)c2nc(C)[n+]1C.CCc1c2cc3ccccc3c(F)c2nc(C)[n+]1C.

What is the InChIKey of 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium?

The InChIKey is STQORAMGRJPSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F7N2.C17H16F3N2.C16H16FN2.2C15H14F3N2S.C14H17F2N2/c1-4-14-13-9-11-7-5-6-8-12(11)15(16(13)27-10(2)28(14)3)17(20,18(21,22)23)19(24,25)26;1-4-14-13-9-11-7-5-6-8-12(11)15(17(18,19)20)16(13)21-10(2)22(14)3;1-4-14-13-9-11-7-5-6-8-12(11)15(17)16(13)18-10(2)19(14)3;1-5-8-7(3)19-12-9-11(17)15(18)21-14(9)10(16)6(2)13(12)20(8)4;1-5-8-7(3)19-12-13(20(8)4)6(2)10(16)9-11(17)15(18)21-14(9)12;1-6-10-12-11(9(4)17-18(10)5)7(2)13(15)8(3)14(12)16/h5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;5-9H,4H2,1-3H3;2*5H2,1-4H3;6H2,1-5H3/q6*+1.

What are the key properties of 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium?

1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium has a molecular weight of 1839.98 g/mol, XLogP of 23.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6,8-difluoro-2,4,5,7-tetramethylphthalazin-2-ium;4-ethyl-2,3-dimethyl-10-(trifluoromethyl)benzo[g]quinazolin-3-ium;4-ethyl-10-fluoro-2,3-dimethylbenzo[g]quinazolin-3-ium;4-ethyl-10-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3-dimethylbenzo[g]quinazolin-3-ium;3-ethyl-6,7,8-trifluoro-2,4,5-trimethylthieno[2,3-f]quinoxalin-4-ium;3-ethyl-6,8,9-trifluoro-2,4,5-trimethylthieno[3,2-f]quinoxalin-4-ium is sourced from PubChem (CID 160871734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).