4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol

C43H49N3OSi — CID 140832564

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

4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (PubChem CID 140832564) has the molecular formula C43H49N3OSi and a molecular weight of 651.97 g/mol. Its IUPAC name is 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 140832564
• Molecular Formula: C43H49N3OSi
• Molecular Weight: 651.97 g/mol
• Exact Mass: 651.36
• IUPAC Name: 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
• SMILES: Cc1cccc(C)c1-n1c(-c2cc(C(C)(C)C)ccc2O)nc2c(-c3cccc(-c4cc(CC(C)C)c([Si](C)(C)C)cn4)c3)cccc21
• InChI: InChI=1S/C43H49N3OSi/c1-27(2)22-32-24-36(44-26-39(32)48(8,9)10)31-17-12-16-30(23-31)34-18-13-19-37-40(34)45-42(46(37)41-28(3)14-11-15-29(41)4)35-25-33(43(5,6)7)20-21-38(35)47/h11-21,23-27,47H,22H2,1-10H3
• InChIKey: PNMVQKVJUZMHRA-UHFFFAOYSA-N
• XLogP: 10.79
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.97
LogP ≤ 5	10.79
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 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol (CID 140832564) is 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol.

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

The canonical SMILES for 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is Cc1cccc(C)c1-n1c(-c2cc(C(C)(C)C)ccc2O)nc2c(-c3cccc(-c4cc(CC(C)C)c([Si](C)(C)C)cn4)c3)cccc21.

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

The InChIKey is PNMVQKVJUZMHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3OSi/c1-27(2)22-32-24-36(44-26-39(32)48(8,9)10)31-17-12-16-30(23-31)34-18-13-19-37-40(34)45-42(46(37)41-28(3)14-11-15-29(41)4)35-25-33(43(5,6)7)20-21-38(35)47/h11-21,23-27,47H,22H2,1-10H3.

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

4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol has a molecular weight of 651.97 g/mol, XLogP of 10.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[1-(2,6-dimethylphenyl)-4-[3-[4-(2-methylpropyl)-5-trimethylsilyl-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 140832564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).