2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

C46H43N2O+ — CID 168730818

About 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium

2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (PubChem CID 168730818) has the molecular formula C46H43N2O+ and a molecular weight of 639.86 g/mol. Its IUPAC name is 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

Molecular Properties

• Compound Name: 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• PubChem CID: 168730818
• Molecular Formula: C46H43N2O+
• Molecular Weight: 639.86 g/mol
• Exact Mass: 639.34
• IUPAC Name: 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
• SMILES: Cc1ccc2c(c1)oc1c(-c3n(-c4c(C(C)C)cc(-c5ccc(-c6ccccc6)cc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)ccc12
• 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)48-41-16-12-11-15-40(41)47(7)46(48)43-31(6)18-24-37-36-23-17-30(5)25-42(36)49-45(37)43/h8-29H,1-7H3/q+1
• InChIKey: HLHCWGZDQHHECD-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 21.95 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.86
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 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The IUPAC name of 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium (CID 168730818) is 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium.

What is the SMILES notation for 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The canonical SMILES for 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is Cc1ccc2c(c1)oc1c(-c3n(-c4c(C(C)C)cc(-c5ccc(-c6ccccc6)cc5)cc4C(C)C)c4ccccc4[n+]3C)c(C)ccc12.

What is the InChIKey of 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

The InChIKey is HLHCWGZDQHHECD-UHFFFAOYSA-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)48-41-16-12-11-15-40(41)47(7)46(48)43-31(6)18-24-37-36-23-17-30(5)25-42(36)49-45(37)43/h8-29H,1-7H3/q+1.

What are the key properties of 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium?

2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium has a molecular weight of 639.86 g/mol, XLogP of 12.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 168730818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).