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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
Names and Synonyms:
5-[4′-(Bromomethyl)[1,1′-Biphenyl]-2-Yl]-1-(Triphenylmethyl)-1H-Tetrazole
1H-Tetrazole, 5-[4′-(bromomethyl)[1,1′-biphenyl]-2-yl]-1-(triphenylmethyl)-
5-[4′-(Bromomethyl)[1,1′-biphenyl]-2-yl]-1-(triphenylmethyl)-1H-tetrazole
4′-Bromomethyl-2-(1-trityl-1H-tetrazol-5-yl)biphenyl
N-Triphenylmethyl-5-[2-(4′-bromomethylbiphenyl)]tetrazole
4-Bromomethyl-2′-[N-triphenylmethyl-1H-tetrazol-5-yl]biphenyl
4′-Bromomethyl-2-(1-triphenylmethyltetrazol-5-yl)biphenyl
[2′-(N-Trityltetrazol-5-yl)biphenyl-4-yl]methyl bromide
[2′-(1-Trityl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl bromide
[2′-(Triphenylmethyl-1H-tetrazol-5-yl)biphenyl-4-yl]methyl bromide
4′-Bromomethyl-2-(N-trityl-1H-tetrazol-5-yl)biphenyl
N-Triphenylmethyl-5-[4′-(bromomethyl)biphenyl-2-yl]tetrazole
5-[4′-(Bromomethyl)biphenyl-2-yl]-N-(triphenylmethyl)tetrazole
4-[2′-(N-Triphenylmethyltetrazol-5-yl)phenyl]benzyl bromide
5-(4′-Bromomethylbiphenyl-2-yl)-1-trityl-1H-tetrazole
1-Triphenylmethyl-5-[4′-(bromomethyl)biphenyl-2-yl]tetrazole
Identifiers:
SMILES:
BrCc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
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
Key Properties
Melting Point
135-137 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 557.50 g/mol | CAS Common Chemistry |
| 557.4950000000002 g/mol | RDKit | |
| 556.1262589 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 43.6 Ų | RDKit |
| LogP | 7.7422000000000075 | RDKit |
| Molar Refractivity | 155.9259999999996 | RDKit |
