3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole

C84H60N6O2 — CID 154595030

About 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole

3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 154595030) has the molecular formula C84H60N6O2 and a molecular weight of 1185.44 g/mol. Its IUPAC name is 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 154595030
• Molecular Formula: C84H60N6O2
• Molecular Weight: 1185.44 g/mol
• Exact Mass: 1184.48
• IUPAC Name: 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
• SMILES: Cc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3cc(Oc4cc(-n5[c-][n+](-c6c(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cccc6-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc65)cc5c4oc4ccccc45)ccc3n21
• InChI: InChI=1S/C84H60N6O2/c1-54-23-21-37-75-80(54)86-83-89(75)74-40-39-67(52-76(74)90(83)79-49-65(41-42-85-79)84(2,3)4)91-78-51-66(50-71-70-32-17-20-38-77(70)92-82(71)78)87-53-88(73-36-19-18-35-72(73)87)81-68(63-45-59(55-24-9-5-10-25-55)43-60(46-63)56-26-11-6-12-27-56)33-22-34-69(81)64-47-61(57-28-13-7-14-29-57)44-62(48-64)58-30-15-8-16-31-58/h5-52H,1-4H3
• InChIKey: XYVBBWNNHMRMSQ-UHFFFAOYSA-N
• XLogP: 21.15
• TPSA: 66.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.44
LogP ≤ 5	21.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole (CID 154595030) is 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole is Cc1cccc2c1nc1n(-c3cc(C(C)(C)C)ccn3)c3cc(Oc4cc(-n5[c-][n+](-c6c(-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)cccc6-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c6ccccc65)cc5c4oc4ccccc45)ccc3n21.

What is the InChIKey of 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole?

The InChIKey is XYVBBWNNHMRMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H60N6O2/c1-54-23-21-37-75-80(54)86-83-89(75)74-40-39-67(52-76(74)90(83)79-49-65(41-42-85-79)84(2,3)4)91-78-51-66(50-71-70-32-17-20-38-77(70)92-82(71)78)87-53-88(73-36-19-18-35-72(73)87)81-68(63-45-59(55-24-9-5-10-25-55)43-60(46-63)56-26-11-6-12-27-56)33-22-34-69(81)64-47-61(57-28-13-7-14-29-57)44-62(48-64)58-30-15-8-16-31-58/h5-52H,1-4H3.

What are the key properties of 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole?

3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 1185.44 g/mol, XLogP of 21.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]dibenzofuran-4-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 154595030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).