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2-Butyl-4-Chloro-1-[[2′-[2-(Triphenylmethyl)-2H-Tetrazol-5-Yl][1,1′-Biphenyl]-4-Yl]Methyl]-1H-Imidazole-5-Methanol
CAS: 133909-99-6 | C41H37ClN6O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
133909-99-6
Molecular Formula:
C41H37ClN6O
Molecular Mass:
665.24 g/mol
Names and Synonyms:
2-Butyl-4-Chloro-1-[[2′-[2-(Triphenylmethyl)-2H-Tetrazol-5-Yl][1,1′-Biphenyl]-4-Yl]Methyl]-1H-Imidazole-5-Methanol
1H-Imidazole-5-methanol, 2-butyl-4-chloro-1-[[2′-[2-(triphenylmethyl)-2H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-
2-Butyl-4-chloro-1-[[2′-[2-(triphenylmethyl)-2H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol
2-Butyl-4-chloro-1-[[2′-(2-triphenylmethyl-2H-tetrazol-5-yl)[1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol
Trityllosartan
2-Butyl-4-chloro-1-[2′-[2-(triphenylmethyl)-2H-tetrazol-5-yl]-1,1′-biphenyl-4-yl]-1H-imidazole-5-methanol
[2-Butyl-5-chloro-3-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
Identifiers:
SMILES:
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1
InChI:
InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 665.24 g/mol | CAS Common Chemistry |
| 665.2410000000002 g/mol | RDKit | |
| 664.271737484 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=C(N(C1CO)CC2=CC=C(C=C2)C3=CC=CC=C3C=4N=NN(N4)C(C=5C=CC=CC5)(C=6C=CC=CC6)C=7C=CC=CC7)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C41H37ClN6O/c1-2-3-23-38-43-39(42)37(29-49)47(38)28-30-24-26-31(27-25-30)35-21-13-14-22-36(35)40-44-46-48(45-40)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-22,24-27,49H,2-3,23,28-29H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQPGGBNMTNDKEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butyl-4-chloro-1-[[2′-[2-(triphenylmethyl)-2H-tetrazol-5-yl][1,1′-biphenyl]-4-yl]methyl]-1H-imidazole-5-methanol | CAS Common Chemistry |
| Heavy Atom Count | 49 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 7 | RDKit |
| Topological Polar Surface Area | 81.65 Ų | RDKit |
| LogP | 8.580400000000006 | RDKit |
| Molar Refractivity | 194.16879999999944 | RDKit |
