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Molecule
4-Nitro-N,N-Bis(4-Nitrophenyl)Benzenamine
CAS: 20440-93-1 · C18H12N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20440-93-1
- Molecular Formula
- C18H12N4O6
- Molecular Mass
- 380.32 g/mol
Identifiers
CAS Registry Number
20440-93-1
SMILES
O=[N+]([O-])c1ccc(N(c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1
InChI Key
LSNJBIDKQIRWRQ-UHFFFAOYSA-N
InChI
InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H
Names and Synonyms
- 4-Nitro-N,N-Bis(4-Nitrophenyl)Benzenamine Synonym
- Benzenamine, 4-nitro-N,N-bis(4-nitrophenyl)- Synonym
- Triphenylamine, 4,4′,4′′-trinitro- Synonym
- 4-Nitro-N,N-bis(4-nitrophenyl)benzenamine Synonym
- Tris(p-nitrophenyl)amine Synonym
- Tri(p-nitrophenyl)amine Synonym
- Tris(4-nitrophenyl)amine Synonym
- Tri(4-nitrophenyl)amine Synonym
- 4,4′,4′′-Trinitrotriphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.32 g/mol | CAS Common Chemistry |
| 380.3160000000001 g/mol | RDKit | |
| 380.316 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)N(C2=CC=C(C=C2)N(=O)=O)C3=CC=C(C=C3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C18H12N4O6/c23-20(24)16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)21(25)26)15-5-11-18(12-6-15)22(27)28/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=LSNJBIDKQIRWRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 349-350 °C | CAS Common Chemistry |
| Name | 4-Nitro-N,N-bis(4-nitrophenyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 132.66000000000003 Ų | RDKit |
| 132.66 Ų | RDKit | |
| LogP | 4.881000000000003 | RDKit |
| 4.881 | RDKit | |
| Molar Refractivity | 101.08820000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 380.075684104 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 |
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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 = 380.32 g/mol. Edit any field — others recompute live.
