2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

C126H132N13O2+5 — CID 159638004

About 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 159638004) has the molecular formula C126H132N13O2+5 and a molecular weight of 1860.53 g/mol. Its IUPAC name is 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 159638004
• Molecular Formula: C126H132N13O2+5
• Molecular Weight: 1860.53 g/mol
• Exact Mass: 1859.06
• IUPAC Name: 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3c4ccccc4cc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cc(-c4nc(C(C)C)nc(C(C)C)n4)cc[n+]3C)c(C)ccc12.Cc1cccc(C)c1-c1c[n+](C)c2c3c(C)cccc3c3ccccc3n12.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C
• InChI: InChI=1S/C28H30N5O.C27H31N2.C25H23N2.C23H19N2O.C23H29N2/c1-15(2)25-30-26(16(3)4)32-27(31-25)19-12-13-33(7)22(14-19)23-17(5)8-10-20-21-11-9-18(6)29-28(21)34-24(20)23;1-18(2)21-14-11-15-22(19(3)4)26(21)29-25-17-10-9-16-24(25)28(6)27(29)23-13-8-7-12-20(23)5;1-16-9-7-10-17(2)23(16)22-15-26(4)25-24-18(3)11-8-13-20(24)19-12-5-6-14-21(19)27(22)25;1-14-8-10-18-19-11-9-15(2)24-23(19)26-22(18)20(14)21-17-7-5-4-6-16(17)12-13-25(21)3;1-16(2)19-12-9-13-20(17(3)4)22(19)25-15-14-24(6)23(25)21-11-8-7-10-18(21)5/h8-16H,1-7H3;7-19H,1-6H3;5-15H,1-4H3;4-13H,1-3H3;7-17H,1-6H3/q5*+1
• InChIKey: FPXBZFNAUZCPQY-UHFFFAOYSA-N
• XLogP: 29.29
• TPSA: 124.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1860.53
LogP ≤ 5	29.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine (CID 159638004) is 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3c4ccccc4cc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cc(-c4nc(C(C)C)nc(C(C)C)n4)cc[n+]3C)c(C)ccc12.Cc1cccc(C)c1-c1c[n+](C)c2c3c(C)cccc3c3ccccc3n12.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1C.

What is the InChIKey of 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

The InChIKey is FPXBZFNAUZCPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N5O.C27H31N2.C25H23N2.C23H19N2O.C23H29N2/c1-15(2)25-30-26(16(3)4)32-27(31-25)19-12-13-33(7)22(14-19)23-17(5)8-10-20-21-11-9-18(6)29-28(21)34-24(20)23;1-18(2)21-14-11-15-22(19(3)4)26(21)29-25-17-10-9-16-24(25)28(6)27(29)23-13-8-7-12-20(23)5;1-16-9-7-10-17(2)23(16)22-15-26(4)25-24-18(3)11-8-13-20(24)19-12-5-6-14-21(19)27(22)25;1-14-8-10-18-19-11-9-15(2)24-23(19)26-22(18)20(14)21-17-7-5-4-6-16(17)12-13-25(21)3;1-16(2)19-12-9-13-20(17(3)4)22(19)25-15-14-24(6)23(25)21-11-8-7-10-18(21)5/h8-16H,1-7H3;7-19H,1-6H3;5-15H,1-4H3;4-13H,1-3H3;7-17H,1-6H3/q5*+1.

What are the key properties of 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine?

2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 1860.53 g/mol, XLogP of 29.29, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-(2-methylisoquinolin-2-ium-1-yl)-[1]benzofuro[2,3-b]pyridine;3-(2,6-dimethylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)benzimidazol-3-ium;1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2-(2-methylphenyl)imidazol-3-ium;8-[4-[4,6-di(propan-2-yl)-1,3,5-triazin-2-yl]-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 159638004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).