6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine

C57H48N4O — CID 171416092

About 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine

6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine (PubChem CID 171416092) has the molecular formula C57H48N4O and a molecular weight of 805.04 g/mol. Its IUPAC name is 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine.

Molecular Properties

• Compound Name: 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine
• PubChem CID: 171416092
• Molecular Formula: C57H48N4O
• Molecular Weight: 805.04 g/mol
• Exact Mass: 804.38
• IUPAC Name: 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine
• SMILES: CC(C)(C)c1ccccc1-c1cccc(-c2ccccc2)c1-[n+]1[c-]n(-c2cccc(Cc3ccc4c5ccccc5n(-c5cc6c(cn5)COC6(C)C)c4c3)c2)c2ccccc21
• InChI: InChI=1S/C57H48N4O/c1-56(2,3)48-25-11-9-21-44(48)47-24-16-23-43(40-18-7-6-8-19-40)55(47)60-37-59(51-27-13-14-28-52(51)60)42-20-15-17-38(32-42)31-39-29-30-46-45-22-10-12-26-50(45)61(53(46)33-39)54-34-49-41(35-58-54)36-62-57(49,4)5/h6-30,32-35H,31,36H2,1-5H3
• InChIKey: NHOPVGYACZIOKQ-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.04
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine?

The IUPAC name of 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine (CID 171416092) is 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine.

What is the SMILES notation for 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine?

The canonical SMILES for 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine is CC(C)(C)c1ccccc1-c1cccc(-c2ccccc2)c1-[n+]1[c-]n(-c2cccc(Cc3ccc4c5ccccc5n(-c5cc6c(cn5)COC6(C)C)c4c3)c2)c2ccccc21.

What is the InChIKey of 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine?

The InChIKey is NHOPVGYACZIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48N4O/c1-56(2,3)48-25-11-9-21-44(48)47-24-16-23-43(40-18-7-6-8-19-40)55(47)60-37-59(51-27-13-14-28-52(51)60)42-20-15-17-38(32-42)31-39-29-30-46-45-22-10-12-26-50(45)61(53(46)33-39)54-34-49-41(35-58-54)36-62-57(49,4)5/h6-30,32-35H,31,36H2,1-5H3.

What are the key properties of 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine?

6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine has a molecular weight of 805.04 g/mol, XLogP of 13.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-[3-[2-(2-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,1-dimethyl-3H-furo[3,4-c]pyridine is sourced from PubChem (CID 171416092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).