7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine

C63H58N4O — CID 171415952

About 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine

7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine (PubChem CID 171415952) has the molecular formula C63H58N4O and a molecular weight of 887.18 g/mol. Its IUPAC name is 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine
• PubChem CID: 171415952
• Molecular Formula: C63H58N4O
• Molecular Weight: 887.18 g/mol
• Exact Mass: 886.46
• IUPAC Name: 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Cc4ccc5c6ccccc6n(-c6nccc7ccoc67)c5c4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C63H58N4O/c1-61(2,3)46-27-25-43(26-28-46)52-38-48(63(7,8)9)39-53(45-17-15-18-47(37-45)62(4,5)6)58(52)66-40-65(55-22-12-13-23-56(55)66)49-19-14-16-41(35-49)34-42-24-29-51-50-20-10-11-21-54(50)67(57(51)36-42)60-59-44(30-32-64-60)31-33-68-59/h10-33,35-39H,34H2,1-9H3
• InChIKey: MELVQZCFSQUFMD-UHFFFAOYSA-N
• XLogP: 15.76
• TPSA: 39.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.18
LogP ≤ 5	15.76
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 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

The IUPAC name of 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine (CID 171415952) is 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine.

What is the SMILES notation for 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

The canonical SMILES for 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)cc(-c3cccc(C(C)(C)C)c3)c2-[n+]2[c-]n(-c3cccc(Cc4ccc5c6ccccc6n(-c6nccc7ccoc67)c5c4)c3)c3ccccc32)cc1.

What is the InChIKey of 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

The InChIKey is MELVQZCFSQUFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H58N4O/c1-61(2,3)46-27-25-43(26-28-46)52-38-48(63(7,8)9)39-53(45-17-15-18-47(37-45)62(4,5)6)58(52)66-40-65(55-22-12-13-23-56(55)66)49-19-14-16-41(35-49)34-42-24-29-51-50-20-10-11-21-54(50)67(57(51)36-42)60-59-44(30-32-64-60)31-33-68-59/h10-33,35-39H,34H2,1-9H3.

What are the key properties of 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine?

7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine has a molecular weight of 887.18 g/mol, XLogP of 15.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[[3-[3-[4-tert-butyl-2-(3-tert-butylphenyl)-6-(4-tert-butylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]furo[2,3-c]pyridine is sourced from PubChem (CID 171415952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).