6-[2-[[3-[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]furo[3,2-c]pyridine

C65H54N4O — CID 171416097

About 6-[2-[[3-[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]furo[3,2-c]pyridine

6-[2-[[3-[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]furo[3,2-c]pyridine (PubChem CID 171416097) has the molecular formula C65H54N4O and a molecular weight of 917.24 g/mol. Its IUPAC name is 6-[2-[[3-[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]furo[3,2-c]pyridine.

Molecular Properties

• Compound Name: 6-[2-[[3-[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]furo[3,2-c]pyridine
• PubChem CID: 171416097
• Molecular Formula: C65H54N4O
• Molecular Weight: 917.24 g/mol
• Exact Mass: 916.49
• IUPAC Name: 6-[2-[[3-[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]furo[3,2-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(-c4cccc(Cc5ccc6c7ccccc7n(-c7cc8occc8cn7)c6c5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H]
• InChI: InChI=1S/C65H54N4O/c1-64(2,3)50-36-48(45-19-9-7-10-20-45)35-49(37-50)56-39-51(65(4,5)6)38-55(46-21-11-8-12-22-46)63(56)68-42-67(58-26-15-16-27-59(58)68)52-23-17-18-43(33-52)32-44-28-29-54-53-24-13-14-25-57(53)69(60(54)34-44)62-40-61-47(41-66-62)30-31-70-61/h7-31,33-41H,32H2,1-6H3/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D
• InChIKey: WUKXLTXQPBISBO-PGKQDNFESA-N
• XLogP: 16.13
• TPSA: 39.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.24
LogP ≤ 5	16.13
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-[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]furo[3,2-c]pyridine?

The IUPAC name of 6-[2-[[3-[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]furo[3,2-c]pyridine (CID 171416097) is 6-[2-[[3-[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]furo[3,2-c]pyridine.

What is the SMILES notation for 6-[2-[[3-[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]furo[3,2-c]pyridine?

The canonical SMILES for 6-[2-[[3-[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]furo[3,2-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(-c4cccc(Cc5ccc6c7ccccc7n(-c7cc8occc8cn7)c6c5)c4)c4ccccc43)cc(C(C)(C)C)c2)c([2H])c1[2H].

What is the InChIKey of 6-[2-[[3-[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]furo[3,2-c]pyridine?

The InChIKey is WUKXLTXQPBISBO-PGKQDNFESA-N. The full InChI is InChI=1S/C65H54N4O/c1-64(2,3)50-36-48(45-19-9-7-10-20-45)35-49(37-50)56-39-51(65(4,5)6)38-55(46-21-11-8-12-22-46)63(56)68-42-67(58-26-15-16-27-59(58)68)52-23-17-18-43(33-52)32-44-28-29-54-53-24-13-14-25-57(53)69(60(54)34-44)62-40-61-47(41-66-62)30-31-70-61/h7-31,33-41H,32H2,1-6H3/i7D,8D,9D,10D,11D,12D,19D,20D,21D,22D.

What are the key properties of 6-[2-[[3-[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]furo[3,2-c]pyridine?

6-[2-[[3-[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]furo[3,2-c]pyridine has a molecular weight of 917.24 g/mol, XLogP of 16.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[3-[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]furo[3,2-c]pyridine is sourced from PubChem (CID 171416097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).