1 2D Structure

2D Structure

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'-hydroxy N-trityl Medetomidine

3. 1-(2,3-dimethylphenyl)-1-(3-tritylimidazol-4-yl)ethanol

4. Schembl2205776

5. 1 Inverted Exclamation Mark -hydroxy N-trityl Medetomidine

6. Dtxsid40655275

7. 1\'-hydroxy N-trityl Medetomidine

8. Akos016004146

9. Ft-0670202

10. Dimethylphenyl)-1-(1-trityl-1h-imidazol-5-yl)ethanol

11. 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 Formula	C₃₂H₃₀N₂O
Molecular Weight	458.6 g/mol
XLogP3	6.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	458.235813585 g/mol
Monoisotopic Mass	458.235813585 g/mol
Topological Polar Surface Area	38 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	617
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 176721-03-2