1,3,5-triphenyl-1,3,5-triazinane

• ChemBase ID: 302154
• Molecular Formular: C21H21N3
• Molecular Mass: 315.41154
• Monoisotopic Mass: 315.17354769
• SMILES: c1ccc(cc1)N1CN(CN(C1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)N1CN(CN(C1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H21N3/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21/h1-15H,16-18H2
• InChIKey: VASMRQAVWVVDPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-triphenyl-1,3,5-triazinane
• IUPAC Traditional name: 1,3,5-triphenyl-1,3,5-triazinane
• Synonyms: Formanil trimer; Hexahydro-1,3,5-triphenyl-s-triazine; Hexahydro-1,3,5-triphenyl-1,3,5-triazine; 六氢-1,3,5-三苯基-1,3,5-三嗪

Database IDs

• CAS Number: 91-78-1
• EC Number: 202-097-7
• MDL Number: MFCD00043590
• Beilstein Number: 91510

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.059597
• LogD (pH = 7.4): 6.059597
• Log P: 6.059597
• Molar Refractivity: 99.9813 cm^3
• Polarizability: 37.794865 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 190-192°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

REFERENCES

• In the presence of TiCl₄, behaves as a source of the reactive species N-methyleneaniline (N-phenylmethanimine) which reacts with TMS cyanide to give anilinoacetonitrile: Synth. Commun., 21, 155 (1991), with TMS azide to give anilinomethyl azide: Synth. Commun., 25, 969 (1995), and allyltrimethysilane to give a tetrahydroquinoline: J. Chem. Soc., Perkin 1, 2631 (1995):