2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

C139H134N12O4+4 — CID 161411809

About 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine

2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 161411809) has the molecular formula C139H134N12O4+4 and a molecular weight of 2044.73 g/mol. Its IUPAC name is 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 161411809
• Molecular Formula: C139H134N12O4+4
• Molecular Weight: 2044.73 g/mol
• Exact Mass: 2043.11
• IUPAC Name: 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: Cc1ccc2c(n1)oc1c(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)ccc12.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1ccccc1-n1c(-c2c(C)ccc3c2oc2nc(C)ccc23)[n+](C)c2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1ccccc1-n1c(-c2c(C)ccc3c2oc2ncccc23)[n+](C)c2ccccc21
• InChI: InChI=1S/C41H42N3O.C39H38N3O.C30H28N3O.C29H26N3O/c1-24(2)32-22-29(28-14-10-9-11-15-28)23-33(25(3)4)38(32)44-36-17-13-12-16-35(36)43(8)41(44)37-27(7)18-19-30-31-20-21-34(26(5)6)42-40(31)45-39(30)37;1-23(2)31-21-28(27-13-9-8-10-14-27)22-32(24(3)4)36(31)42-34-16-12-11-15-33(34)41(7)39(42)35-25(5)17-19-29-30-20-18-26(6)40-38(30)43-37(29)35;1-18(2)21-10-6-7-11-24(21)33-26-13-9-8-12-25(26)32(5)30(33)27-19(3)14-16-22-23-17-15-20(4)31-29(23)34-28(22)27;1-18(2)20-10-5-6-12-23(20)32-25-14-8-7-13-24(25)31(4)29(32)26-19(3)15-16-21-22-11-9-17-30-28(22)33-27(21)26/h9-26H,1-8H3;8-24H,1-7H3;6-18H,1-5H3;5-18H,1-4H3/q4*+1/i;;2*1D3,18D
• InChIKey: FFVXYXVOANEZDL-MLEIBFKOSA-N
• XLogP: 34.71
• TPSA: 139.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2044.73
LogP ≤ 5	34.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 161411809) is 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is Cc1ccc2c(n1)oc1c(-c3n(-c4c(C(C)C)cc(-c5ccccc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)ccc12.Cc1ccc2c(oc3nc(C(C)C)ccc32)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.[2H]C([2H])([2H])C([2H])(C)c1ccccc1-n1c(-c2c(C)ccc3c2oc2nc(C)ccc23)[n+](C)c2ccccc21.[2H]C([2H])([2H])C([2H])(C)c1ccccc1-n1c(-c2c(C)ccc3c2oc2ncccc23)[n+](C)c2ccccc21.

What is the InChIKey of 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is FFVXYXVOANEZDL-MLEIBFKOSA-N. The full InChI is InChI=1S/C41H42N3O.C39H38N3O.C30H28N3O.C29H26N3O/c1-24(2)32-22-29(28-14-10-9-11-15-28)23-33(25(3)4)38(32)44-36-17-13-12-16-35(36)43(8)41(44)37-27(7)18-19-30-31-20-21-34(26(5)6)42-40(31)45-39(30)37;1-23(2)31-21-28(27-13-9-8-10-14-27)22-32(24(3)4)36(31)42-34-16-12-11-15-33(34)41(7)39(42)35-25(5)17-19-29-30-20-18-26(6)40-38(30)43-37(29)35;1-18(2)21-10-6-7-11-24(21)33-26-13-9-8-12-25(26)32(5)30(33)27-19(3)14-16-22-23-17-15-20(4)31-29(23)34-28(22)27;1-18(2)20-10-5-6-12-23(20)32-25-14-8-7-13-24(25)31(4)29(32)26-19(3)15-16-21-22-11-9-17-30-28(22)33-27(21)26/h9-26H,1-8H3;8-24H,1-7H3;6-18H,1-5H3;5-18H,1-4H3/q4*+1/i;;2*1D3,18D.

What are the key properties of 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine?

2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 2044.73 g/mol, XLogP of 34.71, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-2-propan-2-yl-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[1-methyl-3-[2-(1,1,1,2-tetradeuteriopropan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 161411809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).