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Molecule
1,4,7,10-Tetrabenzyl-1,4,7,10-Tetraazacyclododecane
CAS: 18084-64-5 · C36H44N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18084-64-5
- Molecular Formula
- C36H44N4
- Molecular Mass
- 532.78 g/mol
Identifiers
CAS Registry Number
18084-64-5
SMILES
c1ccc(CN2CCN(Cc3ccccc3)CCN(Cc3ccccc3)CCN(Cc3ccccc3)CC2)cc1
InChI Key
VXOJKUWHCFFUCO-UHFFFAOYSA-N
InChI
InChI=1S/C36H44N4/c1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h1-20H,21-32H2
Names and Synonyms
- 1,4,7,10-Tetrabenzyl-1,4,7,10-Tetraazacyclododecane Synonym
- 1,4,7,10-Tetraazacyclododecane, 1,4,7,10-tetrakis(phenylmethyl)- Synonym
- 1,4,7,10-Tetraazacyclododecane, 1,4,7,10-tetrabenzyl- Synonym
- 1,4,7,10-Tetrakis(phenylmethyl)-1,4,7,10-tetraazacyclododecane Synonym
- 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane Synonym
- 1,4,7,10-Tetrakisbenzyl-1,4,7,10-tetraazacyclododecane Synonym
- 1,4,7,10-Tetrabenzyl-1,4,7,10-tetrazacyclododecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 532.78 g/mol | CAS Common Chemistry |
| 532.7760000000004 g/mol | RDKit | |
| 532.776 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)CN2CCN(CC=3C=CC=CC3)CCN(CC=4C=CC=CC4)CCN(CC=5C=CC=CC5)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C36H44N4/c1-5-13-33(14-6-1)29-37-21-23-38(30-34-15-7-2-8-16-34)25-27-40(32-36-19-11-4-12-20-36)28-26-39(24-22-37)31-35-17-9-3-10-18-35/h1-20H,21-32H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VXOJKUWHCFFUCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | 1,4,7,10-Tetrabenzyl-1,4,7,10-tetraazacyclododecane | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 12.96 Ų | RDKit |
| 12.04 Ų | chempirical lib | |
| LogP | 6.008800000000007 | RDKit |
| 6.0088 | RDKit | |
| Molar Refractivity | 166.87599999999952 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 532.3565974080001 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 = 532.78 g/mol. Edit any field — others recompute live.
