4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene

C62H59N4O+ — CID 177078222

About 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene

4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene (PubChem CID 177078222) has the molecular formula C62H59N4O+ and a molecular weight of 881.21 g/mol. Its IUPAC name is 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene.

Molecular Properties

• Compound Name: 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene
• PubChem CID: 177078222
• Molecular Formula: C62H59N4O+
• Molecular Weight: 881.21 g/mol
• Exact Mass: 880.50
• IUPAC Name: 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2cn(-c3cccc(Oc4ccc5c(c4)C4c6ccccc6C5N4c4ccccn4)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C62H59N4O/c1-60(2,3)42-32-41(33-43(34-42)61(4,5)6)52-36-44(62(7,8)9)35-51(40-20-11-10-12-21-40)57(52)65-39-64(54-26-15-16-27-55(54)65)45-22-19-23-46(37-45)67-47-29-30-50-53(38-47)59-49-25-14-13-24-48(49)58(50)66(59)56-28-17-18-31-63-56/h10-39,58-59H,1-9H3/q+1/i10D,11D,12D,20D,21D
• InChIKey: UCCOUSDGVGNMAU-MZPOFENESA-N
• XLogP: 15.33
• TPSA: 34.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.21
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene?

The IUPAC name of 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene (CID 177078222) is 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene.

What is the SMILES notation for 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene?

The canonical SMILES for 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2-[n+]2cn(-c3cccc(Oc4ccc5c(c4)C4c6ccccc6C5N4c4ccccn4)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene?

The InChIKey is UCCOUSDGVGNMAU-MZPOFENESA-N. The full InChI is InChI=1S/C62H59N4O/c1-60(2,3)42-32-41(33-43(34-42)61(4,5)6)52-36-44(62(7,8)9)35-51(40-20-11-10-12-21-40)57(52)65-39-64(54-26-15-16-27-55(54)65)45-22-19-23-46(37-45)67-47-29-30-50-53(38-47)59-49-25-14-13-24-48(49)58(50)66(59)56-28-17-18-31-63-56/h10-39,58-59H,1-9H3/q+1/i10D,11D,12D,20D,21D.

What are the key properties of 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene?

4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene has a molecular weight of 881.21 g/mol, XLogP of 15.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-15-pyridin-2-yl-15-azatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaene is sourced from PubChem (CID 177078222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).