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

C32H34N2OSSi — CID 140931691

IUPAC2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)C)c4)cccc3s2)c1
InChIInChI=1S/C32H34N2OSSi/c1-19(2)22-15-23(17-24(16-22)28-18-25(11-12-33-28)37(5,6)7)26-9-8-10-29-30(26)34-32(36-29)27-14-20(3)13-21(4)31(27)35/h8-19,35H,1-7H3
InChIKeyZCWIFIKNDJRORZ-UHFFFAOYSA-N
MW522.79 g/mol
LogP8.68
Rot. Bonds5

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

2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol (PubChem CID 140931691) has the molecular formula C32H34N2OSSi and a molecular weight of 522.79 g/mol. Its IUPAC name is 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol
PubChem CID140931691
Molecular FormulaC32H34N2OSSi
Molecular Weight522.79 g/mol
Exact Mass522.22
IUPAC Name2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol
SMILESCc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)C)c4)cccc3s2)c1
InChIInChI=1S/C32H34N2OSSi/c1-19(2)22-15-23(17-24(16-22)28-18-25(11-12-33-28)37(5,6)7)26-9-8-10-29-30(26)34-32(36-29)27-14-20(3)13-21(4)31(27)35/h8-19,35H,1-7H3
InChIKeyZCWIFIKNDJRORZ-UHFFFAOYSA-N
XLogP8.68
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.79
LogP ≤ 58.68
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-[3-tert-butyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]-4,6-di(propan-2-yl)phenol
CID 140931917
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
2,4-ditert-butyl-6-[1-methyl-4-[3-methyl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140931921
2,4-dimethyl-6-[1-[3-(2-methylpropyl)-4-phenylphenyl]-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]-5-propan-2-ylphenyl]benzimidazol-2-yl]phenol
CID 167356021
2-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153476720
2-[6-tert-butyl-4-[3-tert-butyl-5-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]phenol;2-[4-[3-tert-butyl-5-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]benzene-6-id-1-yl]-1,3-benzothiazol-2-yl]phenol;2-[6-tert-butyl-4-[3-[4-[3,5-di(propan-2-yl)phenyl]-2-pyridinyl]benzene-2-id-1-yl]-1,3-benzothiazol-2-yl]phenol;platinum
CID 159605088
2,4-ditert-butyl-6-[1-methyl-4-[3-(4-trimethylsilyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140931695
2-[4-[3-tert-butyl-5-[4-[4-(2-deuteriopropan-2-yl)phenyl]-2-pyridinyl]phenyl]-1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479139
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-[1-[3-(2-deuteriopropan-2-yl)-5-phenylphenyl]-4-[3-phenyl-5-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153481044
2-[1-[2-(4-tert-butylphenyl)-4-(2-deuteriopropan-2-yl)phenyl]-4-[3-[4-(4-methylphenyl)-2-pyridinyl]-5-phenylphenyl]benzimidazol-2-yl]-4,6-dimethylphenol
CID 153479459

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol (CID 140931691) is 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol is Cc1cc(C)c(O)c(-c2nc3c(-c4cc(-c5cc([Si](C)(C)C)ccn5)cc(C(C)C)c4)cccc3s2)c1.
What is the InChIKey of 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
The InChIKey is ZCWIFIKNDJRORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2OSSi/c1-19(2)22-15-23(17-24(16-22)28-18-25(11-12-33-28)37(5,6)7)26-9-8-10-29-30(26)34-32(36-29)27-14-20(3)13-21(4)31(27)35/h8-19,35H,1-7H3.
What are the key properties of 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol?
2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol has a molecular weight of 522.79 g/mol, XLogP of 8.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[4-[3-propan-2-yl-5-(4-trimethylsilyl-2-pyridinyl)phenyl]-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 140931691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).