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Molecule
4,4′,4′′-(1,3,5-Triazine-2,4,6-Triyl)Tris[Benzaldehyde]
CAS: 443922-06-3 · C24H15N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 443922-06-3
- Molecular Formula
- C24H15N3O3
- Molecular Mass
- 393.40 g/mol
Identifiers
CAS Registry Number
443922-06-3
SMILES
O=Cc1ccc(-c2nc(-c3ccc(C=O)cc3)nc(-c3ccc(C=O)cc3)n2)cc1
InChI Key
RXFWPOMAJBVGRU-UHFFFAOYSA-N
InChI
InChI=1S/C24H15N3O3/c28-13-16-1-7-19(8-2-16)22-25-23(20-9-3-17(14-29)4-10-20)27-24(26-22)21-11-5-18(15-30)6-12-21/h1-15H
Names and Synonyms
- 4,4′,4′′-(1,3,5-Triazine-2,4,6-Triyl)Tris[Benzaldehyde] Systematic Name
- Benzaldehyde, 4,4′,4′′-(1,3,5-triazine-2,4,6-triyl)tris- Synonym
- 4,4′,4′′-(1,3,5-Triazine-2,4,6-triyl)tris[benzaldehyde] Synonym
- 1,3,5-Tris(4-formylphenyl)triazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 393.40 g/mol | CAS Common Chemistry |
| 393.4020000000001 g/mol | RDKit | |
| 393.402 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=CC(=CC1)C=2N=C(N=C(N2)C=3C=CC(C=O)=CC3)C=4C=CC(C=O)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H15N3O3/c28-13-16-1-7-19(8-2-16)22-25-23(20-9-3-17(14-29)4-10-20)27-24(26-22)21-11-5-18(15-30)6-12-21/h1-15H | CAS Common Chemistry |
| InChI Key | InChIKey=RXFWPOMAJBVGRU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | 4,4′,4′′-(1,3,5-Triazine-2,4,6-triyl)tris[benzaldehyde] | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 89.88000000000001 Ų | RDKit |
| 89.88 Ų | RDKit | |
| 88.29 Ų | chempirical lib | |
| LogP | 4.310100000000004 | RDKit |
| 4.3101 | RDKit | |
| Molar Refractivity | 112.2975 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 393.11134134 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
0 ppm
| 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 = 393.40 g/mol. Edit any field — others recompute live.
