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Molecule
5-[4′-(Bromomethyl)[1,1′-Biphenyl]-2-Yl]-1-(Triphenylmethyl)-1H-Tetrazole
CAS: 124750-51-2 · C33H25BrN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 124750-51-2
- Molecular Formula
- C33H25BrN4
- Molecular Mass
- 557.50 g/mol
Identifiers
CAS Registry Number
124750-51-2
SMILES
BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
ZTFVTXDWDFIQEU-UHFFFAOYSA-N
InChI
InChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2
Names and Synonyms
- 5-[4′-(Bromomethyl)[1,1′-Biphenyl]-2-Yl]-1-(Triphenylmethyl)-1H-Tetrazole Systematic Name
- 1H-Tetrazole, 5-[4′-(bromomethyl)[1,1′-biphenyl]-2-yl]-1-(triphenylmethyl)- Synonym
- 5-[4′-(Bromomethyl)[1,1′-biphenyl]-2-yl]-1-(triphenylmethyl)-1H-tetrazole Synonym
- 4′-Bromomethyl-2-(1-trityl-1H-tetrazol-5-yl)biphenyl Synonym
- N-Triphenylmethyl-5-[2-(4′-bromomethylbiphenyl)]tetrazole Synonym
- 4-Bromomethyl-2′-[N-triphenylmethyl-1H-tetrazol-5-yl]biphenyl Synonym
- 4′-Bromomethyl-2-(1-triphenylmethyltetrazol-5-yl)biphenyl Synonym
- [2′-(N-Trityltetrazol-5-yl)biphenyl-4-yl]methyl bromide Synonym
- [2′-(1-Trityl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl bromide Synonym
- [2′-(Triphenylmethyl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl bromide Synonym
- 4′-Bromomethyl-2-(N-trityl-1H-tetrazol-5-yl)biphenyl Synonym
- N-Triphenylmethyl-5-[4′-(bromomethyl)biphenyl-2-yl]tetrazole Synonym
- 5-[4′-(Bromomethyl)biphenyl-2-yl]-N-(triphenylmethyl)tetrazole Synonym
- 4-[2′-(N-Triphenylmethyltetrazol-5-yl)phenyl]benzyl bromide Synonym
- 5-(4′-Bromomethylbiphenyl-2-yl)-1-trityl-1H-tetrazole Synonym
- 1-Triphenylmethyl-5-[4′-(bromomethyl)biphenyl-2-yl]tetrazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 557.50 g/mol | CAS Common Chemistry |
| 557.4950000000002 g/mol | RDKit | |
| 557.495 g/mol | RDKit | |
| Canonical SMILES | BrCC=1C=CC(=CC1)C=2C=CC=CC2C3=NN=NN3C(C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H25BrN4/c34-24-25-20-22-26(23-21-25)30-18-10-11-19-31(30)32-35-36-37-38(32)33(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29/h1-23H,24H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTFVTXDWDFIQEU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-137 °C | CAS Common Chemistry |
| Name | 5-[4′-(Bromomethyl)[1,1′-biphenyl]-2-yl]-1-(triphenylmethyl)-1H-tetrazole | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| 40.09 Ų | chempirical lib | |
| LogP | 7.7422000000000075 | RDKit |
| 7.7422 | RDKit | |
| Molar Refractivity | 155.9259999999996 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0606 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 556.1262589 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 557.50 g/mol. Edit any field — others recompute live.
