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Molecule
Diantipyrylmethane
CAS: 1251-85-0 · C23H24N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1251-85-0
- Molecular Formula
- C23H24N4O2
- Molecular Mass
- 388.47 g/mol
Identifiers
CAS Registry Number
1251-85-0
SMILES
Cc1c(Cc2c(C)n(C)n(-c3ccccc3)c2=O)c(=O)n(-c2ccccc2)n1C
InChI Key
QATHNKNPUVVKHK-UHFFFAOYSA-N
InChI
InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3
Names and Synonyms
- Diantipyrylmethane Common Name
- 3H-Pyrazol-3-one, 4,4′-methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl- Synonym
- Antipyrine, 4,4′-methylenedi- Synonym
- 4,4′-Methylenebis[1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one] Synonym
- Diantipyrinylmethane Synonym
- Diantipyrylmethane Synonym
- Bisantipyrylmethane Synonym
- 4,4′-Diantipyrylmethane Synonym
- NSC 60670 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.47 g/mol | CAS Common Chemistry |
| 388.4710000000001 g/mol | RDKit | |
| 388.471 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=C(N(N1C=2C=CC=CC2)C)C)CC=3C(=O)N(C=4C=CC=CC4)N(C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H24N4O2/c1-16-20(22(28)26(24(16)3)18-11-7-5-8-12-18)15-21-17(2)25(4)27(23(21)29)19-13-9-6-10-14-19/h5-14H,15H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QATHNKNPUVVKHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178-179 °C | CAS Common Chemistry |
| Name | Diantipyrylmethane | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 53.86 Ų | RDKit |
| LogP | 2.8730400000000014 | RDKit |
| 2.873 | RDKit | |
| 2.77 | chempirical lib | |
| Molar Refractivity | 114.30000000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2174 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 388.18992600800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 388.47 g/mol. Edit any field — others recompute live.
