2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol

C42H45N3O2Si — CID 140832469

About 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol (PubChem CID 140832469) has the molecular formula C42H45N3O2Si and a molecular weight of 651.93 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol
• PubChem CID: 140832469
• Molecular Formula: C42H45N3O2Si
• Molecular Weight: 651.93 g/mol
• Exact Mass: 651.33
• IUPAC Name: 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol
• SMILES: Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc([Si](C)(C)C)cn4)cc4c3oc3ccccc34)cccc21
• InChI: InChI=1S/C42H45N3O2Si/c1-41(2,3)26-22-32(38(46)33(23-26)42(4,5)6)40-44-37-29(15-13-16-35(37)45(40)7)31-21-25(34-19-18-27(24-43-34)48(8,9)10)20-30-28-14-11-12-17-36(28)47-39(30)31/h11-24,46H,1-10H3
• InChIKey: PRYNLIPBEBONIZ-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 64.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.93
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol (CID 140832469) is 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol is Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cc(-c4ccc([Si](C)(C)C)cn4)cc4c3oc3ccccc34)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol?

The InChIKey is PRYNLIPBEBONIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O2Si/c1-41(2,3)26-22-32(38(46)33(23-26)42(4,5)6)40-44-37-29(15-13-16-35(37)45(40)7)31-21-25(34-19-18-27(24-43-34)48(8,9)10)20-30-28-14-11-12-17-36(28)47-39(30)31/h11-24,46H,1-10H3.

What are the key properties of 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol has a molecular weight of 651.93 g/mol, XLogP of 10.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-methyl-4-[2-(5-trimethylsilyl-2-pyridinyl)dibenzofuran-4-yl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140832469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).