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Molecule
N,N′,N′′-Triphenylguanidine
CAS: 101-01-9 · C19H17N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101-01-9
- Molecular Formula
- C19H17N3
- Molecular Mass
- 287.37 g/mol
Identifiers
CAS Registry Number
101-01-9
SMILES
c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1
InChI Key
FUPAJKKAHDLPAZ-UHFFFAOYSA-N
InChI
InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22)
Names and Synonyms
- N,N′,N′′-Triphenylguanidine Systematic Name
- Guanidine, N,N′,N′′-triphenyl- Synonym
- Guanidine, 1,2,3-triphenyl- Synonym
- N,N′,N′′-Triphenylguanidine Synonym
- 1,2,3-Triphenylguanidine Synonym
- N,N′,N′′-Triphenylguanidine Synonym
- sym-Triphenylguanidine Synonym
- NSC 4051 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.37 g/mol | CAS Common Chemistry |
| 287.36600000000004 g/mol | RDKit | |
| 287.366 g/mol | RDKit | |
| Canonical SMILES | N(C=1C=CC=CC1)=C(NC=2C=CC=CC2)NC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H,(H2,20,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=FUPAJKKAHDLPAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 146.5 °C | CAS Common Chemistry |
| Name | N,N′,N′′-Triphenylguanidine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 36.42 Ų | RDKit |
| LogP | 4.8983000000000025 | RDKit |
| 4.8983 | RDKit | |
| Molar Refractivity | 93.66640000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 287.14224754400004 g/mol | RDKit |
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 = 287.37 g/mol. Edit any field — others recompute live.
