2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C36H43N3OSi — CID 140931695

About 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 140931695) has the molecular formula C36H43N3OSi and a molecular weight of 561.85 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 140931695
• Molecular Formula: C36H43N3OSi
• Molecular Weight: 561.85 g/mol
• Exact Mass: 561.32
• IUPAC Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cccc(-c4cc([Si](C)(C)C)ccn4)c3)cccc21
• InChI: InChI=1S/C36H43N3OSi/c1-35(2,3)25-20-28(33(40)29(21-25)36(4,5)6)34-38-32-27(15-12-16-31(32)39(34)7)23-13-11-14-24(19-23)30-22-26(17-18-37-30)41(8,9)10/h11-22,40H,1-10H3
• InChIKey: SSHYAHPDXVCNDW-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.85
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 140931695) is 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is Cn1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cccc(-c4cc([Si](C)(C)C)ccn4)c3)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is SSHYAHPDXVCNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3OSi/c1-35(2,3)25-20-28(33(40)29(21-25)36(4,5)6)34-38-32-27(15-12-16-31(32)39(34)7)23-13-11-14-24(19-23)30-22-26(17-18-37-30)41(8,9)10/h11-22,40H,1-10H3.

What are the key properties of 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 561.85 g/mol, XLogP of 8.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140931695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).