ITA 438
N-benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Also Known As: ITA 438|ITA-438|N-Benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo(3.3.1)nonane-3-thiocarboxamide|3,7-Diazabicyclo(3.3.1)nonane-3-thiocarboxamide, N-benzyl-9-oxo-2,4,6,8-tetraphenyl-|N-benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide|N-Benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carboximidothioic acid
| Molecular Formula | C39H35N3OS |
|---|---|
| Molecular Weight | 593.25006 g/mol |
| LogP | 7.7466 |
| Topological Polar Surface Area | 44.37 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 6 |
| Exact Mass | 593.25006 |
| Monoisotopic Mass | 593.25006 |
| Heavy Atoms | 44 |
| Complexity | 1600.838 |
Chemical Identifiers
| CAS Number | 82058-35-3 |
|---|---|
| SMILES | C1=CC=C(C=C1)CNC(=S)N2C(C3C(NC(C(C2C4=CC=CC=C4)C3=O)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7 |
Product Overview
ITA 438 (CAS 82058-35-3), with molecular formula C39H35N3OS and molecular weight 593.25006 g/mol. IUPAC: N-benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide.
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