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

C69H64N4O — CID 171415875

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

6-[2-[[3-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine (PubChem CID 171415875) has the molecular formula C69H64N4O and a molecular weight of 975.36 g/mol. Its IUPAC name is 6-[2-[[3-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine
• PubChem CID: 171415875
• Molecular Formula: C69H64N4O
• Molecular Weight: 975.36 g/mol
• Exact Mass: 974.57
• IUPAC Name: 6-[2-[[3-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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(-c3cc(C(C)(C)C)cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3-[n+]3[c-]n(-c4cc(Cc5ccc6c7ccccc7n(-c7cc8c(cn7)COC8)c6c5)cc(C(C)(C)C)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C69H64N4O/c1-67(2,3)53-31-46(30-45-28-29-58-57-24-16-17-25-61(57)73(64(58)33-45)65-37-51-42-74-43-52(51)41-70-65)32-56(38-53)71-44-72(63-27-19-18-26-62(63)71)66-59(48-22-14-11-15-23-48)39-55(69(7,8)9)40-60(66)50-34-49(47-20-12-10-13-21-47)35-54(36-50)68(4,5)6/h10-29,31-41H,30,42-43H2,1-9H3/i10D,11D,12D,13D,14D,15D,20D,21D,22D,23D
• InChIKey: SEDXAWLJTIJWNM-MQKAKTJGSA-N
• XLogP: 16.71
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.36
LogP ≤ 5	16.71
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-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]methyl]carbazol-9-yl]-1,3-dihydrofuro[3,4-c]pyridine (CID 171415875) is 6-[2-[[3-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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(-c3cc(C(C)(C)C)cc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c3-[n+]3[c-]n(-c4cc(Cc5ccc6c7ccccc7n(-c7cc8c(cn7)COC8)c6c5)cc(C(C)(C)C)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H].

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

The InChIKey is SEDXAWLJTIJWNM-MQKAKTJGSA-N. The full InChI is InChI=1S/C69H64N4O/c1-67(2,3)53-31-46(30-45-28-29-58-57-24-16-17-25-61(57)73(64(58)33-45)65-37-51-42-74-43-52(51)41-70-65)32-56(38-53)71-44-72(63-27-19-18-26-62(63)71)66-59(48-22-14-11-15-23-48)39-55(69(7,8)9)40-60(66)50-34-49(47-20-12-10-13-21-47)35-54(36-50)68(4,5)6/h10-29,31-41H,30,42-43H2,1-9H3/i10D,11D,12D,13D,14D,15D,20D,21D,22D,23D.

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

6-[2-[[3-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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 975.36 g/mol, XLogP of 16.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-tert-butyl-5-[3-[4-tert-butyl-2-[3-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(2,3,4,5,6-pentadeuteriophenyl)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 171415875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).