8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile

C46H40N3O+ — CID 167388134

About 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile

8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile (PubChem CID 167388134) has the molecular formula C46H40N3O+ and a molecular weight of 650.85 g/mol. Its IUPAC name is 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
• PubChem CID: 167388134
• Molecular Formula: C46H40N3O+
• Molecular Weight: 650.85 g/mol
• Exact Mass: 650.32
• IUPAC Name: 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
• SMILES: Cc1ccc2oc3cc(C#N)ccc3c2c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2ccccc2[n+]1C
• InChI: InChI=1S/C46H40N3O/c1-28(2)37-25-35(34-20-18-33(19-21-34)32-12-8-7-9-13-32)26-38(29(3)4)45(37)49-40-15-11-10-14-39(40)48(6)46(49)43-30(5)16-23-41-44(43)36-22-17-31(27-47)24-42(36)50-41/h7-26,28-29H,1-6H3/q+1
• InChIKey: NUVMAHARMGYDMK-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 45.74 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.85
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The IUPAC name of 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile (CID 167388134) is 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile is Cc1ccc2oc3cc(C#N)ccc3c2c1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2ccccc2[n+]1C.

What is the InChIKey of 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile?

The InChIKey is NUVMAHARMGYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40N3O/c1-28(2)37-25-35(34-20-18-33(19-21-34)32-12-8-7-9-13-32)26-38(29(3)4)45(37)49-40-15-11-10-14-39(40)48(6)46(49)43-30(5)16-23-41-44(43)36-22-17-31(27-47)24-42(36)50-41/h7-26,28-29H,1-6H3/q+1.

What are the key properties of 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile?

8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile has a molecular weight of 650.85 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 167388134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).