4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline

C60H58N8O2 — CID 165154911

About 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline

4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline (PubChem CID 165154911) has the molecular formula C60H58N8O2 and a molecular weight of 923.18 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline
• PubChem CID: 165154911
• Molecular Formula: C60H58N8O2
• Molecular Weight: 923.18 g/mol
• Exact Mass: 922.47
• IUPAC Name: 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline
• SMILES: CN(C)c1ccc(-n2[c-][n+](-c3cc(Oc4ccnc(-c5cc(Oc6cc(-[n+]7[c-]n(-c8ccc(N(C)C)cc8)c8ccccc87)cc(C(C)(C)C)c6)ccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)cc1
• InChI: InChI=1S/C60H58N8O2/c1-59(2,3)41-31-47(67-39-65(55-15-11-13-17-57(55)67)45-23-19-43(20-24-45)63(7)8)35-51(33-41)69-49-27-29-61-53(37-49)54-38-50(28-30-62-54)70-52-34-42(60(4,5)6)32-48(36-52)68-40-66(56-16-12-14-18-58(56)68)46-25-21-44(22-26-46)64(9)10/h11-38H,1-10H3
• InChIKey: IRJQUHBGBOQJAP-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 68.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.18
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline (CID 165154911) is 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline is CN(C)c1ccc(-n2[c-][n+](-c3cc(Oc4ccnc(-c5cc(Oc6cc(-[n+]7[c-]n(-c8ccc(N(C)C)cc8)c8ccccc87)cc(C(C)(C)C)c6)ccn5)c4)cc(C(C)(C)C)c3)c3ccccc32)cc1.

What is the InChIKey of 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline?

The InChIKey is IRJQUHBGBOQJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N8O2/c1-59(2,3)41-31-47(67-39-65(55-15-11-13-17-57(55)67)45-23-19-43(20-24-45)63(7)8)35-51(33-41)69-49-27-29-61-53(37-49)54-38-50(28-30-62-54)70-52-34-42(60(4,5)6)32-48(36-52)68-40-66(56-16-12-14-18-58(56)68)46-25-21-44(22-26-46)64(9)10/h11-38H,1-10H3.

What are the key properties of 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline?

4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline has a molecular weight of 923.18 g/mol, XLogP of 12.50, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-[4-(dimethylamino)phenyl]-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]-N,N-dimethylaniline is sourced from PubChem (CID 165154911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).