2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

C37H45N3OSi — CID 140931921

About 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 140931921) has the molecular formula C37H45N3OSi and a molecular weight of 575.87 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 140931921
• Molecular Formula: C37H45N3OSi
• Molecular Weight: 575.87 g/mol
• Exact Mass: 575.33
• IUPAC Name: 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
• SMILES: Cc1cc(-c2cc([Si](C)(C)C)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3C)c1
• InChI: InChI=1S/C37H45N3OSi/c1-23-17-24(19-25(18-23)31-22-27(15-16-38-31)42(9,10)11)28-13-12-14-32-33(28)39-35(40(32)8)29-20-26(36(2,3)4)21-30(34(29)41)37(5,6)7/h12-22,41H,1-11H3
• InChIKey: WCKDTWIAVZZRPD-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.87
LogP ≤ 5	9.12
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-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol (CID 140931921) is 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is Cc1cc(-c2cc([Si](C)(C)C)ccn2)cc(-c2cccc3c2nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)n3C)c1.

What is the InChIKey of 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is WCKDTWIAVZZRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N3OSi/c1-23-17-24(19-25(18-23)31-22-27(15-16-38-31)42(9,10)11)28-13-12-14-32-33(28)39-35(40(32)8)29-20-26(36(2,3)4)21-30(34(29)41)37(5,6)7/h12-22,41H,1-11H3.

What are the key properties of 2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 575.87 g/mol, XLogP of 9.12, 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-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140931921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).