2-(2H-1,2,3-benzotriazol-2-yl)-4-methyl-6-[2-methyl-3-(2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl)propyl]phenol

• ChemBase ID: 127193
• Molecular Formular: C24H39N3O3Si3
• Molecular Mass: 501.84126
• Monoisotopic Mass: 501.22992172
• SMILES: CC(Cc1c(O)c(cc(C)c1)n1nc2ccccc2n1)C[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C
• Canonical SMILES: CC(C[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)Cc1cc(C)cc(c1O)n1nc2c(n1)cccc2
• InChI: InChI=1S/C24H39N3O3Si3/c1-18-14-20(15-19(2)17-33(9,29-31(3,4)5)30-32(6,7)8)24(28)23(16-18)27-25-21-12-10-11-13-22(21)26-27/h10-14,16,19,28H,15,17H2,1-9H3
• InChIKey: HUVYTMDMDZRHBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-4-methyl-6-[2-methyl-3-(2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl)propyl]phenol
• IUPAC Systematic name: 2-(2H-1,2,3-Benzotriazol-2-yl)-4-methyl-6-[2-methyl-3-(2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl)propyl]phenol
• IUPAC Traditional name: drometrizole trisiloxane
• Synonyms: 2-(1,2,3-Benzotriazol-2-yl)-4-methyl-6-[2-methyl-3-(2,2,4,6,6-pentamethyl-3,5-dioxa-2,4,6-trisilaheptan-4-yl)propyl]phenol; Silatrizole; Drometrizole trisiloxane

Database IDs

• CAS Number: 155633-54-8
• PubChem SID: 162221515
• PubChem CID: 9848888
• Chemspider ID: 8024601
• Wikipedia Title: Drometrizole_trisiloxane

CALCULATED PROPERTIES

• Acid pKa: 9.955166
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.2509847
• LogD (pH = 7.4): 7.2497954
• Log P: 7.251
• Molar Refractivity: 137.9675 cm^3
• Polarizability: 56.767647 Å^3
• Polar Surface Area: 69.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false