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

C54H42N6O — CID 154594985

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

3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 154594985) has the molecular formula C54H42N6O and a molecular weight of 801.03 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 154594985
• Molecular Formula: C54H42N6O
• Molecular Weight: 801.03 g/mol
• Exact Mass: 800.40
• IUPAC Name: 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c(c4)n(-c4cc(C(C)(C)C)ccn4)c4nc6c(C)cccc6n54)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C54H42N6O/c1-36-16-13-27-48-51(36)56-53-59(48)47-29-28-42(34-49(47)60(53)50-32-39(30-31-55-50)54(2,3)4)61-41-22-14-21-40(33-41)57-35-58(46-26-12-11-25-45(46)57)52-43(37-17-7-5-8-18-37)23-15-24-44(52)38-19-9-6-10-20-38/h5-34H,1-4H3/i5D,6D,7D,8D,9D,10D,17D,18D,19D,20D
• InChIKey: LVAAORZKSXVQMG-ZQUWASQWSA-N
• XLogP: 12.58
• TPSA: 53.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.03
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole (CID 154594985) is 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole.

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

The canonical SMILES for 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-[n+]2[c-]n(-c3cccc(Oc4ccc5c(c4)n(-c4cc(C(C)(C)C)ccn4)c4nc6c(C)cccc6n54)c3)c3ccccc32)c([2H])c1[2H].

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

The InChIKey is LVAAORZKSXVQMG-ZQUWASQWSA-N. The full InChI is InChI=1S/C54H42N6O/c1-36-16-13-27-48-51(36)56-53-59(48)47-29-28-42(34-49(47)60(53)50-32-39(30-31-55-50)54(2,3)4)61-41-22-14-21-40(33-41)57-35-58(46-26-12-11-25-45(46)57)52-43(37-17-7-5-8-18-37)23-15-24-44(52)38-19-9-6-10-20-38/h5-34H,1-4H3/i5D,6D,7D,8D,9D,10D,17D,18D,19D,20D.

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

3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 801.03 g/mol, XLogP of 12.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-(4-tert-butyl-2-pyridinyl)-7-methylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 154594985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).