tris[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione

• ChemBase ID: 288418
• Molecular Formular: C48H69N3O6
• Molecular Mass: 784.07796
• Monoisotopic Mass: 783.51863694
• SMILES: O=c1n(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)n(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(=O)n1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• Canonical SMILES: CC(c1cc(cc(c1O)C(C)(C)C)Cn1c(=O)n(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)c(=O)n(c1=O)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(C)C
• InChI: InChI=1S/C48H69N3O6/c1-43(2,3)31-19-28(20-32(37(31)52)44(4,5)6)25-49-40(55)50(26-29-21-33(45(7,8)9)38(53)34(22-29)46(10,11)12)42(57)51(41(49)56)27-30-23-35(47(13,14)15)39(54)36(24-30)48(16,17)18/h19-24,52-54H,25-27H2,1-18H3
• InChIKey: VNQNXQYZMPJLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
• IUPAC Traditional name: tris[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
• Synonyms: 1,3,5-Tris(3,5-di-tert-butyl-4-hydroxybenzyl)-1,3,5-triazinane-2,4,6-trione

Database IDs

• CAS Number: 27676-62-6
• MDL Number: MFCD00134700
• PubChem SID: 180673949
• PubChem CID: 93115

CALCULATED PROPERTIES

• Acid pKa: 10.261718
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 13.1692705
• LogD (pH = 7.4): 13.168684
• Log P: 13.169277
• Molar Refractivity: 231.1938 cm^3
• Polarizability: 88.99542 Å^3
• Polar Surface Area: 121.62 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%; 98%