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Hexahydro-1,3,5-Tris(Phenylmethyl)-1,3,5-Triazine
CAS: 2547-66-2 | C24H27N3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2547-66-2
Molecular Formula:
C24H27N3
Molecular Mass:
357.50 g/mol
Names and Synonyms:
Hexahydro-1,3,5-Tris(Phenylmethyl)-1,3,5-Triazine
1,3,5-Triazine, hexahydro-1,3,5-tris(phenylmethyl)-
s-Triazine, 1,3,5-tribenzylhexahydro-
Hexahydro-1,3,5-tris(phenylmethyl)-1,3,5-triazine
1,3,5-Tribenzylhexahydro-s-triazine
1,3,5-Tribenzylhexahydro-1,3,5-triazine
Tribenzylhexahydro-sym-triazine
TTT
1,3,5-Tris(phenylmethyl)hexahydro-1,3,5-triazine
Tri-N-benzyl-1,3,5-triazacyclohexane
1,3,5-Tribenzyl-1,3,5-triazacyclohexane
Hexahydro-1,3,5-tribenzyl-s-triazine
NSC 169717
1,3,5-Tribenzyl-1,3,5-triazinane
1,3,5-Tris(benzyl)-1,3,5-triazinane
Identifiers:
SMILES:
c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1
InChI:
InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2
Key Properties
Boiling Point
150-160 °C @ Press: 0.1 Torr
CAS Common Chemistry
Melting Point
218-222 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.50 g/mol | CAS Common Chemistry |
| 357.5010000000001 g/mol | RDKit | |
| 357.22049786400004 g/mol | RDKit | |
| Boiling Point | 150-160 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CN2CN(CC=3C=CC=CC3)CN(CC=4C=CC=CC4)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C24H27N3/c1-4-10-22(11-5-1)16-25-19-26(17-23-12-6-2-7-13-23)21-27(20-25)18-24-14-8-3-9-15-24/h1-15H,16-21H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VWVZIRPJPFJGFE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 218-222 °C | CAS Common Chemistry |
| Name | Hexahydro-1,3,5-tris(phenylmethyl)-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 9.72 Ų | RDKit |
| LogP | 4.379100000000004 | RDKit |
| Molar Refractivity | 110.55600000000004 | RDKit |
