2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol

C36H44N2OSSi2 — CID 140931818

About 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol

2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol (PubChem CID 140931818) has the molecular formula C36H44N2OSSi2 and a molecular weight of 609.00 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol.

Molecular Properties

• Compound Name: 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol
• PubChem CID: 140931818
• Molecular Formula: C36H44N2OSSi2
• Molecular Weight: 609.00 g/mol
• Exact Mass: 608.27
• IUPAC Name: 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol
• SMILES: Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)(C)C)c4)cc([Si](C)(C)C)cc3s2)c1
• InChI: InChI=1S/C36H44N2OSSi2/c1-22-14-23(2)34(39)30(15-22)35-38-33-29(19-28(42(9,10)11)21-32(33)40-35)24-16-25(18-26(17-24)36(3,4)5)31-20-27(12-13-37-31)41(6,7)8/h12-21,39H,1-11H3
• InChIKey: KRUWLCGBNQAMTK-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 46.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.00
LogP ≤ 5	9.40
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-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol?

The IUPAC name of 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol (CID 140931818) is 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol.

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

The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)(C)C)c4)cc([Si](C)(C)C)cc3s2)c1.

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

The InChIKey is KRUWLCGBNQAMTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2OSSi2/c1-22-14-23(2)34(39)30(15-22)35-38-33-29(19-28(42(9,10)11)21-32(33)40-35)24-16-25(18-26(17-24)36(3,4)5)31-20-27(12-13-37-31)41(6,7)8/h12-21,39H,1-11H3.

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

2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol has a molecular weight of 609.00 g/mol, XLogP of 9.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol is sourced from PubChem (CID 140931818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).