2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium

C94H108F2N14O2+8 — CID 158710963

About 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium

2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium (PubChem CID 158710963) has the molecular formula C94H108F2N14O2+8 and a molecular weight of 1503.99 g/mol. Its IUPAC name is 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium.

Molecular Properties

• Compound Name: 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium
• PubChem CID: 158710963
• Molecular Formula: C94H108F2N14O2+8
• Molecular Weight: 1503.99 g/mol
• Exact Mass: 1502.87
• IUPAC Name: 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium
• SMILES: C[n+]1c(-n2cc(F)c[n+]2C)cccc1-n1cc(F)c[n+]1C.C[n+]1c(-n2ccc[n+]2C)cccc1-n1ccc[n+]1C.Cc1ccccc1Oc1cn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(-c2ccccc2C)[n+]1C.Cc1ccccc1Oc1cn(-c2c(C(C)C)cccc2C(C)C)c(-c2ccccc2C)[n+]1C
• InChI: InChI=1S/C36H39N2O.C30H35N2O.C14H16F2N5.C14H18N5/c1-24(2)31-21-29(28-17-9-8-10-18-28)22-32(25(3)4)35(31)38-23-34(39-33-20-14-12-16-27(33)6)37(7)36(38)30-19-13-11-15-26(30)5;1-20(2)24-16-12-17-25(21(3)4)29(24)32-19-28(33-27-18-11-9-14-23(27)6)31(7)30(32)26-15-10-8-13-22(26)5;1-17-7-11(15)9-20(17)13-5-4-6-14(19(13)3)21-10-12(16)8-18(21)2;1-15-9-5-11-18(15)13-7-4-8-14(17(13)3)19-12-6-10-16(19)2/h8-25H,1-7H3;8-21H,1-7H3;4-10H,1-3H3;4-12H,1-3H3/q2*+1;2*+3
• InChIKey: UBHVNNRUQMKNNS-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 79.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1503.99
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium?

The IUPAC name of 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium (CID 158710963) is 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium.

What is the SMILES notation for 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium?

The canonical SMILES for 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium is C[n+]1c(-n2cc(F)c[n+]2C)cccc1-n1cc(F)c[n+]1C.C[n+]1c(-n2ccc[n+]2C)cccc1-n1ccc[n+]1C.Cc1ccccc1Oc1cn(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c(-c2ccccc2C)[n+]1C.Cc1ccccc1Oc1cn(-c2c(C(C)C)cccc2C(C)C)c(-c2ccccc2C)[n+]1C.

What is the InChIKey of 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium?

The InChIKey is UBHVNNRUQMKNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N2O.C30H35N2O.C14H16F2N5.C14H18N5/c1-24(2)31-21-29(28-17-9-8-10-18-28)22-32(25(3)4)35(31)38-23-34(39-33-20-14-12-16-27(33)6)37(7)36(38)30-19-13-11-15-26(30)5;1-20(2)24-16-12-17-25(21(3)4)29(24)32-19-28(33-27-18-11-9-14-23(27)6)31(7)30(32)26-15-10-8-13-22(26)5;1-17-7-11(15)9-20(17)13-5-4-6-14(19(13)3)21-10-12(16)8-18(21)2;1-15-9-5-11-18(15)13-7-4-8-14(17(13)3)19-12-6-10-16(19)2/h8-25H,1-7H3;8-21H,1-7H3;4-10H,1-3H3;4-12H,1-3H3/q2*+1;2*+3.

What are the key properties of 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium?

2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium has a molecular weight of 1503.99 g/mol, XLogP of 16.68, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(4-fluoro-2-methylpyrazol-2-ium-1-yl)-1-methylpyridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)imidazol-3-ium;1-methyl-2,6-bis(2-methylpyrazol-2-ium-1-yl)pyridin-1-ium;3-methyl-4-(2-methylphenoxy)-2-(2-methylphenyl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazol-3-ium is sourced from PubChem (CID 158710963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).