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

C37H44N2OSSi — CID 140931917

IUPAC2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILESCC(C)c1cc(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)(C)C)c4)cccc3s2)c(O)c(C(C)C)c1
InChIInChI=1S/C37H44N2OSSi/c1-22(2)24-19-30(23(3)4)35(40)31(20-24)36-39-34-29(12-11-13-33(34)41-36)25-16-26(18-27(17-25)37(5,6)7)32-21-28(14-15-38-32)42(8,9)10/h11-23,40H,1-10H3
InChIKeyLWSWGBJOVAYHCT-UHFFFAOYSA-N
MW592.93 g/mol
LogP10.49
Rot. Bonds6

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

2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol (PubChem CID 140931917) has the molecular formula C37H44N2OSSi and a molecular weight of 592.93 g/mol. Its IUPAC name is 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol.

Molecular Properties

Compound Name2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol
PubChem CID140931917
Molecular FormulaC37H44N2OSSi
Molecular Weight592.93 g/mol
Exact Mass592.29
IUPAC Name2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol
SMILESCC(C)c1cc(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)(C)C)c4)cccc3s2)c(O)c(C(C)C)c1
InChIInChI=1S/C37H44N2OSSi/c1-22(2)24-19-30(23(3)4)35(40)31(20-24)36-39-34-29(12-11-13-33(34)41-36)25-16-26(18-27(17-25)37(5,6)7)32-21-28(14-15-38-32)42(8,9)10/h11-23,40H,1-10H3
InChIKeyLWSWGBJOVAYHCT-UHFFFAOYSA-N
XLogP10.49
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.93
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol
CID 140931691
2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-6-trimethylsilyl-1,3-benzothiazol-2-yl]-4,6-dimethylphenol
CID 140931818
2-[4-[3-phenyl-5-[4-(1-phenylethyl)-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164743000
4-benzyl-2-tert-butyl-6-[4-[3-tert-butyl-5-[4-[4-(2-phenylpropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1,3-benzothiazol-2-yl]phenol
CID 164742974
2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140931921
2-[1-[4-(3,5-ditert-butylphenyl)-2-(trideuteriomethyl)phenyl]-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153482104
2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153477741
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-(2-tert-butyl-4-phenylphenyl)benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476948
2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140931695
2-[1-[2-(4-tert-butylphenyl)-4-methylphenyl]-4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 163995532
2-[4-[3-tert-butyl-5-[4-(4-phenylphenyl)-2-pyridinyl]phenyl]-1-[2-(4-tert-butylphenyl)-5-phenyl-4-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153481442
2-[4-[3-tert-butyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]-1-[3-phenyl-5-(trideuteriomethyl)phenyl]benzimidazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 153476996

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol?
The IUPAC name of 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol (CID 140931917) is 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol.
What is the SMILES notation for 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol?
The canonical SMILES for 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol is CC(C)c1cc(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)(C)C)c4)cccc3s2)c(O)c(C(C)C)c1.
What is the InChIKey of 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol?
The InChIKey is LWSWGBJOVAYHCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N2OSSi/c1-22(2)24-19-30(23(3)4)35(40)31(20-24)36-39-34-29(12-11-13-33(34)41-36)25-16-26(18-27(17-25)37(5,6)7)32-21-28(14-15-38-32)42(8,9)10/h11-23,40H,1-10H3.
What are the key properties of 2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol?
2-[4-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol has a molecular weight of 592.93 g/mol, XLogP of 10.49, 6 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]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol is sourced from PubChem (CID 140931917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).