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Molecule
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
Identifiers
CAS Registry Number
2547-66-2
SMILES
c1ccc(CN2CN(Cc3ccccc3)CN(Cc3ccccc3)C2)cc1
InChI Key
VWVZIRPJPFJGFE-UHFFFAOYSA-N
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
Names and Synonyms
- Hexahydro-1,3,5-Tris(Phenylmethyl)-1,3,5-Triazine Synonym
- 1,3,5-Triazine, hexahydro-1,3,5-tris(phenylmethyl)- Synonym
- s-Triazine, 1,3,5-tribenzylhexahydro- Synonym
- Hexahydro-1,3,5-tris(phenylmethyl)-1,3,5-triazine Synonym
- 1,3,5-Tribenzylhexahydro-s-triazine Synonym
- 1,3,5-Tribenzylhexahydro-1,3,5-triazine Synonym
- Tribenzylhexahydro-sym-triazine Synonym
- TTT Synonym
- 1,3,5-Tris(phenylmethyl)hexahydro-1,3,5-triazine Synonym
- Tri-N-benzyl-1,3,5-triazacyclohexane Synonym
- 1,3,5-Tribenzyl-1,3,5-triazacyclohexane Synonym
- Hexahydro-1,3,5-tribenzyl-s-triazine Synonym
- NSC 169717 Synonym
- 1,3,5-Tribenzyl-1,3,5-triazinane Synonym
- 1,3,5-Tris(benzyl)-1,3,5-triazinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.50 g/mol | CAS Common Chemistry |
| 357.5010000000001 g/mol | RDKit | |
| 357.501 g/mol | RDKit | |
| 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 |
| 9.03 Ų | chempirical lib | |
| LogP | 4.379100000000004 | RDKit |
| 4.3791 | RDKit | |
| 4.34 | chempirical lib | |
| Molar Refractivity | 110.55600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 357.22049786400004 g/mol | RDKit |
| Boiling Point | 150-160 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 357.50 g/mol. Edit any field — others recompute live.
