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CAS 176721-03-2
PharmaCompass
CAS 176721-03-2
Also known as: 176721-03-2, 1-(2,3-dimethylphenyl)-1-(1-trityl-1h-imidazol-5-yl)ethanol, 1-(2,3-dimethylphenyl)-1-[3-(triphenylmethyl)imidazol-4-yl]ethanol, Schembl2205776, Ctk8b9718, Dtxsid40655275
Molecular Formula
C32H30N2O
Molecular Weight
458.605  g/mol
InChI Key
JDQAHNCWMFJBCD-UHFFFAOYSA-N

1 2D Structure

CAS 176721-03-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
1-(2,3-dimethylphenyl)-1-(3-tritylimidazol-4-yl)ethanol
2.1.2 InChI
InChI=1S/C32H30N2O/c1-24-14-13-21-29(25(24)2)31(3,35)30-22-33-23-34(30)32(26-15-7-4-8-16-26,27-17-9-5-10-18-27)28-19-11-6-12-20-28/h4-23,35H,1-3H3
2.1.3 InChI Key
JDQAHNCWMFJBCD-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C(=CC=C1)C(C)(C2=CN=CN2C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O)C
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 176721-03-2

2. 1-(2,3-dimethylphenyl)-1-(1-trityl-1h-imidazol-5-yl)ethanol

3. 1-(2,3-dimethylphenyl)-1-[3-(triphenylmethyl)imidazol-4-yl]ethanol

4. Schembl2205776

5. Ctk8b9718

6. Dtxsid40655275

7. 9270aa

8. Anw-62945

9. Akos016004146

10. Acm176721032

11. Ak101503

12. Ax8233042

13. Kb-212569

14. Tc-151690

15. Bg01452511

16. Ft-0670202

17. 1 Inverted Exclamation Mark -hydroxy N-trityl Medetomidine

18. 1-(2,3-dimethylphenyl)-1-[1-(triphenylmethyl)-1h-imidazol-5-yl]ethan-1-ol

2.3 Create Date
2009-07-15
3 Chemical and Physical Properties
Molecular Weight 458.605 g/mol
Molecular Formula C32H30N2O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass458.236 g/mol
Monoisotopic Mass458.236 g/mol
Topological Polar Surface Area38 A^2
Heavy Atom Count35
Formal Charge0
Complexity617
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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