9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole

C46H33N5O — CID 159036462

About 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole

9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole (PubChem CID 159036462) has the molecular formula C46H33N5O and a molecular weight of 671.80 g/mol. Its IUPAC name is 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole
• PubChem CID: 159036462
• Molecular Formula: C46H33N5O
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.27
• IUPAC Name: 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole
• SMILES: Cc1cccc(C)c1-n1c(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6ccccc6)c6ccccc65)c4)cc32)nc2ccccc21
• InChI: InChI=1S/C46H33N5O/c1-31-14-12-15-32(2)45(31)51-41-23-9-7-21-39(41)47-46(51)50-40-22-8-6-20-37(40)38-27-26-36(29-44(38)50)52-35-19-13-18-34(28-35)49-30-48(33-16-4-3-5-17-33)42-24-10-11-25-43(42)49/h3-29H,1-2H3
• InChIKey: CRASSWNEHIEVGG-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 40.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The IUPAC name of 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole (CID 159036462) is 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole.

What is the SMILES notation for 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The canonical SMILES for 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole is Cc1cccc(C)c1-n1c(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6ccccc6)c6ccccc65)c4)cc32)nc2ccccc21.

What is the InChIKey of 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

The InChIKey is CRASSWNEHIEVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N5O/c1-31-14-12-15-32(2)45(31)51-41-23-9-7-21-39(41)47-46(51)50-40-22-8-6-20-37(40)38-27-26-36(29-44(38)50)52-35-19-13-18-34(28-35)49-30-48(33-16-4-3-5-17-33)42-24-10-11-25-43(42)49/h3-29H,1-2H3.

What are the key properties of 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole?

9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole has a molecular weight of 671.80 g/mol, XLogP of 10.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-2-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazole is sourced from PubChem (CID 159036462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).