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Molecule
3,4,7,8-Tetramethyl-1,10-Phenanthroline
CAS: 1660-93-1 · C16H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1660-93-1
- Molecular Formula
- C16H16N2
- Molecular Mass
- 236.32 g/mol
Identifiers
CAS Registry Number
1660-93-1
SMILES
Cc1cnc2c(ccc3c(C)c(C)cnc32)c1C
InChI Key
NPAXPTHCUCUHPT-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3
Names and Synonyms
- 3,4,7,8-Tetramethyl-1,10-Phenanthroline Systematic Name
- 1,10-Phenanthroline, 3,4,7,8-tetramethyl- Synonym
- 3,4,7,8-Tetramethyl-1,10-phenanthroline Synonym
- 3,4,7,8-Tetramethyl-o-phenanthroline Synonym
- 3,4,7,8-Tetramethylphenanthroline Synonym
- 3,4,7,8-Tetramethyl-1,10-diazaphenanthrene Synonym
- TMPhen Synonym
- Phenanthrene, 1,2,5,6-tetramethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.32 g/mol | CAS Common Chemistry |
| 236.31799999999996 g/mol | RDKit | |
| 236.318 g/mol | RDKit | |
| 238.334 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=C(C(=C2C=CC3=C(N=CC(=C3C)C)C12)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H16N2/c1-9-7-17-15-13(11(9)3)5-6-14-12(4)10(2)8-18-16(14)15/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NPAXPTHCUCUHPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 278.5 °C | CAS Common Chemistry |
| Name | 3,4,7,8-Tetramethyl-1,10-phenanthroline | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 4.016680000000003 | RDKit |
| 4.0167 | RDKit | |
| Molar Refractivity | 75.99200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 236.131348512 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.
External Resources
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MW = 236.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H16N2.
