10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine

C53H59N4O+ — CID 176782437

About 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine

10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine (PubChem CID 176782437) has the molecular formula C53H59N4O+ and a molecular weight of 768.08 g/mol. Its IUPAC name is 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine.

Molecular Properties

• Compound Name: 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine
• PubChem CID: 176782437
• Molecular Formula: C53H59N4O+
• Molecular Weight: 768.08 g/mol
• Exact Mass: 767.47
• IUPAC Name: 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine
• SMILES: Cc1ccc(-[n+]2cn(-c3cccc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)c3)c3cc(C(C)(C)C)cc(C(C)(C)C)c32)c(C)c1
• InChI: InChI=1S/C53H59N4O/c1-34-21-24-44(35(2)27-34)56-33-55(47-29-37(51(6,7)8)28-43(49(47)56)52(9,10)11)38-17-16-18-39(31-38)58-40-22-23-42-46(32-40)57(45-20-15-14-19-41(45)53(42,12)13)48-30-36(25-26-54-48)50(3,4)5/h14-33H,1-13H3/q+1
• InChIKey: VNHXTJDYDSKFEG-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 34.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.08
LogP ≤ 5	13.71
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 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine?

The IUPAC name of 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine (CID 176782437) is 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine.

What is the SMILES notation for 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine?

The canonical SMILES for 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine is Cc1ccc(-[n+]2cn(-c3cccc(Oc4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccccc4C5(C)C)c3)c3cc(C(C)(C)C)cc(C(C)(C)C)c32)c(C)c1.

What is the InChIKey of 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine?

The InChIKey is VNHXTJDYDSKFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59N4O/c1-34-21-24-44(35(2)27-34)56-33-55(47-29-37(51(6,7)8)28-43(49(47)56)52(9,10)11)38-17-16-18-39(31-38)58-40-22-23-42-46(32-40)57(45-20-15-14-19-41(45)53(42,12)13)48-30-36(25-26-54-48)50(3,4)5/h14-33H,1-13H3/q+1.

What are the key properties of 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine?

10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine has a molecular weight of 768.08 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(4-tert-butyl-2-pyridinyl)-3-[3-[4,6-ditert-butyl-3-(2,4-dimethylphenyl)benzimidazol-3-ium-1-yl]phenoxy]-9,9-dimethylacridine is sourced from PubChem (CID 176782437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).