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Molecule
Hexahydro-1,3,5-Triphenyl-1,3,5-Triazine
CAS: 91-78-1 · C21H21N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-78-1
- Molecular Formula
- C21H21N3
- Molecular Mass
- 315.42 g/mol
Identifiers
CAS Registry Number
91-78-1
SMILES
c1ccc(N2CN(c3ccccc3)CN(c3ccccc3)C2)cc1
InChI Key
VASMRQAVWVVDPA-UHFFFAOYSA-N
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
Names and Synonyms
- Hexahydro-1,3,5-Triphenyl-1,3,5-Triazine Synonym
- 1,3,5-Triazine, hexahydro-1,3,5-triphenyl- Synonym
- s-Triazine, hexahydro-1,3,5-triphenyl- Synonym
- Hexahydro-1,3,5-triphenyl-1,3,5-triazine Synonym
- Anhydroformaldehyde aniline Synonym
- 1,3,5-Triphenylhexahydro-s-triazine Synonym
- 1,3,5-Triphenylhexahydro-1,3,5-triazine Synonym
- N,N,N-Triphenylhexahydro-s-triazine Synonym
- NSC 9419 Synonym
- 1,3,5-Triphenyl-1,3,5-triazacyclohexane Synonym
- 1,3,5-Triphenyl-1,3,5-triazine Synonym
- Hexahydro-1,3,5-triphenyl-s-triazine Synonym
- 1,3,5-Triphenyl-1,3,5-triazinane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.42 g/mol | CAS Common Chemistry |
| 315.4200000000001 g/mol | RDKit | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)N2CN(C=3C=CC=CC3)CN(C=4C=CC=CC4)C2 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=VASMRQAVWVVDPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Hexahydro-1,3,5-triphenyl-1,3,5-triazine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 9.72 Ų | RDKit |
| 9.03 Ų | chempirical lib | |
| LogP | 4.392300000000003 | RDKit |
| 4.3923 | RDKit | |
| Molar Refractivity | 101.36400000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 315.17354767200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 315.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21N3.
