1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol

C105H86F16N8O2+4 — CID 160816650

IUPAC1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol
SMILESCOc1ccccc1-c1nc(-c2ccccc2)c(C)[n+](C)c1-c1c(C)cccc1CO.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2c(F)c(F)c(F)c(F)c2F)c(C)[n+]1C.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c(C)[n+]1C.Cc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)c(C)[n+](C)c2-c2ccc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C28H23F6N2.C27H27N2O2.C25H16F7N2.C25H20F3N2/c1-16-5-7-20(8-6-16)25-26(23-14-13-22(15-17(23)2)28(32,33)34)36(4)18(3)24(35-25)19-9-11-21(12-10-19)27(29,30)31;1-18-11-10-14-21(17-30)24(18)27-26(22-15-8-9-16-23(22)31-4)28-25(19(2)29(27)3)20-12-6-5-7-13-20;1-11-10-15(27)8-9-16(11)25-24(13-4-6-14(26)7-5-13)33-23(12(2)34(25)3)17-18(28)20(30)22(32)21(31)19(17)29;1-15-14-21(28)12-13-22(15)25-24(18-6-10-20(27)11-7-18)29-23(16(2)30(25)3)17-4-8-19(26)9-5-17/h5-15H,1-4H3;5-16,30H,17H2,1-4H3;4-10H,1-3H3;4-14H,1-3H3/q4*+1
InChIKeyKSCBEJJRQLMQFH-UHFFFAOYSA-N
MW1795.86 g/mol
LogP25.33
Rot. Bonds14

About 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol

1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol (PubChem CID 160816650) has the molecular formula C105H86F16N8O2+4 and a molecular weight of 1795.86 g/mol. Its IUPAC name is 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol.

Molecular Properties

Compound Name1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol
PubChem CID160816650
Molecular FormulaC105H86F16N8O2+4
Molecular Weight1795.86 g/mol
Exact Mass1794.66
IUPAC Name1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol
SMILESCOc1ccccc1-c1nc(-c2ccccc2)c(C)[n+](C)c1-c1c(C)cccc1CO.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2c(F)c(F)c(F)c(F)c2F)c(C)[n+]1C.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c(C)[n+]1C.Cc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)c(C)[n+](C)c2-c2ccc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C28H23F6N2.C27H27N2O2.C25H16F7N2.C25H20F3N2/c1-16-5-7-20(8-6-16)25-26(23-14-13-22(15-17(23)2)28(32,33)34)36(4)18(3)24(35-25)19-9-11-21(12-10-19)27(29,30)31;1-18-11-10-14-21(17-30)24(18)27-26(22-15-8-9-16-23(22)31-4)28-25(19(2)29(27)3)20-12-6-5-7-13-20;1-11-10-15(27)8-9-16(11)25-24(13-4-6-14(26)7-5-13)33-23(12(2)34(25)3)17-18(28)20(30)22(32)21(31)19(17)29;1-15-14-21(28)12-13-22(15)25-24(18-6-10-20(27)11-7-18)29-23(16(2)30(25)3)17-4-8-19(26)9-5-17/h5-15H,1-4H3;5-16,30H,17H2,1-4H3;4-10H,1-3H3;4-14H,1-3H3/q4*+1
InChIKeyKSCBEJJRQLMQFH-UHFFFAOYSA-N
XLogP25.33
TPSA96.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms131
Complexity

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001795.86
LogP ≤ 525.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol?
The IUPAC name of 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol (CID 160816650) is 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol.
What is the SMILES notation for 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol?
The canonical SMILES for 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol is COc1ccccc1-c1nc(-c2ccccc2)c(C)[n+](C)c1-c1c(C)cccc1CO.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2c(F)c(F)c(F)c(F)c2F)c(C)[n+]1C.Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c(C)[n+]1C.Cc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)c(C)[n+](C)c2-c2ccc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol?
The InChIKey is KSCBEJJRQLMQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F6N2.C27H27N2O2.C25H16F7N2.C25H20F3N2/c1-16-5-7-20(8-6-16)25-26(23-14-13-22(15-17(23)2)28(32,33)34)36(4)18(3)24(35-25)19-9-11-21(12-10-19)27(29,30)31;1-18-11-10-14-21(17-30)24(18)27-26(22-15-8-9-16-23(22)31-4)28-25(19(2)29(27)3)20-12-6-5-7-13-20;1-11-10-15(27)8-9-16(11)25-24(13-4-6-14(26)7-5-13)33-23(12(2)34(25)3)17-18(28)20(30)22(32)21(31)19(17)29;1-15-14-21(28)12-13-22(15)25-24(18-6-10-20(27)11-7-18)29-23(16(2)30(25)3)17-4-8-19(26)9-5-17/h5-15H,1-4H3;5-16,30H,17H2,1-4H3;4-10H,1-3H3;4-14H,1-3H3/q4*+1.
What are the key properties of 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol?
1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol has a molecular weight of 1795.86 g/mol, XLogP of 25.33, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-(4-methylphenyl)-6-[2-methyl-4-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]pyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3,5-bis(4-fluorophenyl)-1,6-dimethylpyrazin-1-ium;2-(4-fluoro-2-methylphenyl)-3-(4-fluorophenyl)-1,6-dimethyl-5-(2,3,4,5,6-pentafluorophenyl)pyrazin-1-ium;[2-[3-(2-methoxyphenyl)-1,6-dimethyl-5-phenylpyrazin-1-ium-2-yl]-3-methylphenyl]methanol is sourced from PubChem (CID 160816650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).