6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine

C67H52N4O — CID 171415976

About 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine

6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine (PubChem CID 171415976) has the molecular formula C67H52N4O and a molecular weight of 934.21 g/mol. Its IUPAC name is 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine.

Molecular Properties

• Compound Name: 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
• PubChem CID: 171415976
• Molecular Formula: C67H52N4O
• Molecular Weight: 934.21 g/mol
• Exact Mass: 933.45
• IUPAC Name: 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3-[n+]3[c-]n(-c4cccc(Cc5ccc6c7ccccc7n(-c7cc8c(cn7)COC8)c6c5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C67H52N4O/c1-67(2,3)55-38-51(48-20-8-5-9-21-48)37-52(39-55)58-27-16-26-57(50-23-15-22-49(36-50)47-18-6-4-7-19-47)66(58)70-44-69(62-29-12-13-30-63(62)70)56-24-14-17-45(34-56)33-46-31-32-60-59-25-10-11-28-61(59)71(64(60)35-46)65-40-53-42-72-43-54(53)41-68-65/h4-32,34-41H,33,42-43H2,1-3H3/i5D,8D,9D,20D,21D
• InChIKey: ZWXYBNLGSVVJDC-XXUCGIKVSA-N
• XLogP: 15.79
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.21
LogP ≤ 5	15.79
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-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?

The IUPAC name of 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine (CID 171415976) is 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine.

What is the SMILES notation for 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?

The canonical SMILES for 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine is [2H]c1c([2H])c([2H])c(-c2cc(-c3cccc(-c4cccc(-c5ccccc5)c4)c3-[n+]3[c-]n(-c4cccc(Cc5ccc6c7ccccc7n(-c7cc8c(cn7)COC8)c6c5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?

The InChIKey is ZWXYBNLGSVVJDC-XXUCGIKVSA-N. The full InChI is InChI=1S/C67H52N4O/c1-67(2,3)55-38-51(48-20-8-5-9-21-48)37-52(39-55)58-27-16-26-57(50-23-15-22-49(36-50)47-18-6-4-7-19-47)66(58)70-44-69(62-29-12-13-30-63(62)70)56-24-14-17-45(34-56)33-46-31-32-60-59-25-10-11-28-61(59)71(64(60)35-46)65-40-53-42-72-43-54(53)41-68-65/h4-32,34-41H,33,42-43H2,1-3H3/i5D,8D,9D,20D,21D.

What are the key properties of 6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine?

6-[2-[[3-[3-[2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine has a molecular weight of 934.21 g/mol, XLogP of 15.79, 9 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-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine is sourced from PubChem (CID 171415976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).