3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium

C46H43N2O+ — CID 167339003

About 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium

3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium (PubChem CID 167339003) has the molecular formula C46H43N2O+ and a molecular weight of 644.89 g/mol. Its IUPAC name is 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium.

Molecular Properties

• Compound Name: 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium
• PubChem CID: 167339003
• Molecular Formula: C46H43N2O+
• Molecular Weight: 644.89 g/mol
• Exact Mass: 644.37
• IUPAC Name: 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)n(-c1c(C([2H])(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc1C([2H])(C)C)c(-c1c(C)ccc3c1oc1ccccc13)[n+]2C
• InChI: InChI=1S/C46H43N2O/c1-28(2)38-26-35(34-21-19-33(20-22-34)32-13-9-8-10-14-32)27-39(29(3)4)44(38)48-41-25-30(5)17-24-40(41)47(7)46(48)43-31(6)18-23-37-36-15-11-12-16-42(36)49-45(37)43/h8-29H,1-7H3/q+1/i5D3,28D,29D
• InChIKey: JOZVLBODSLFETN-UUXBVPPUSA-N
• XLogP: 12.22
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.89
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium?

The IUPAC name of 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium (CID 167339003) is 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium.

What is the SMILES notation for 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium?

The canonical SMILES for 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium is [2H]C([2H])([2H])c1ccc2c(c1)n(-c1c(C([2H])(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc1C([2H])(C)C)c(-c1c(C)ccc3c1oc1ccccc13)[n+]2C.

What is the InChIKey of 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium?

The InChIKey is JOZVLBODSLFETN-UUXBVPPUSA-N. The full InChI is InChI=1S/C46H43N2O/c1-28(2)38-26-35(34-21-19-33(20-22-34)32-13-9-8-10-14-32)27-39(29(3)4)44(38)48-41-25-30(5)17-24-40(41)47(7)46(48)43-31(6)18-23-37-36-15-11-12-16-42(36)49-45(37)43/h8-29H,1-7H3/q+1/i5D3,28D,29D.

What are the key properties of 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium?

3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium has a molecular weight of 644.89 g/mol, XLogP of 12.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-bis(2-deuteriopropan-2-yl)-4-(4-phenylphenyl)phenyl]-1-methyl-2-(3-methyldibenzofuran-4-yl)-5-(trideuteriomethyl)benzimidazol-1-ium is sourced from PubChem (CID 167339003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).