N-[(4-methoxyphenyl)methyl]-4-(9H-thioxanthen-9-yl)aniline

• ChemBase ID: 121877
• Molecular Formular: C27H23NOS
• Molecular Mass: 409.54262
• Monoisotopic Mass: 409.15003536
• SMILES: S1c2c(C(c3c1cccc3)c1ccc(NCc3ccc(cc3)OC)cc1)cccc2
• Canonical SMILES: COc1ccc(cc1)CNc1ccc(cc1)C1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C27H23NOS/c1-29-22-16-10-19(11-17-22)18-28-21-14-12-20(13-15-21)27-23-6-2-4-8-25(23)30-26-9-5-3-7-24(26)27/h2-17,27-28H,18H2,1H3
• InChIKey: PFGJRJIAMRJJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-4-(9H-thioxanthen-9-yl)aniline
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-4-(9H-thioxanthen-9-yl)aniline
• Synonyms: N-(4-methoxybenzyl)-4-(9H-thioxanthen-9-yl)aniline

Database IDs

• PubChem SID: 162216230
• PubChem CID: 3561158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.7320275
• LogD (pH = 7.4): 6.7408333
• Log P: 6.740947
• Molar Refractivity: 128.3345 cm^3
• Polarizability: 48.7565 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false