4-Iodo-1-tritylimidazole

C₂₂H₁₇IN₂CAS 96797-15-8436.30 g/mol

Open in Covalent MOL file

Aryl halide

Properties

Molecular formula: C₂₂H₁₇IN₂
Molar mass: 436.30 g/mol
Exact mass: 436.0436 Da
logP: 5.33Crippen estimate
Polar surface area: 17.8 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation50% of notifiers
H413 May cause long lasting harmful effects to aquatic life25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

96797-15-8

SMILES

C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)N4C=C(N=C4)I

InChIKey

DXJZJYPLPZEYBH-UHFFFAOYSA-N

InChI

InChI=1S/C22H17IN2/c23-21-16-25(17-24-21)22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-17H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4-Iodo-1-tritylimidazole

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Bromo-1-trityl-1H-imidazole87941-55-759 % similar 1-Tritylimidazole-4-carboxaldehyde33016-47-656 % similar [1-(Triphenylmethyl)-1H-imidazol-4-yl]methanol33769-07-254 % similar Dechloroclotrimazole15469-97-346 % similar H-His(trt)-OH35146-32-841 % similar 4-Iodo-1-methyl-1H-imidazole71759-87-038 % similar 2-Bromo-1-(triphenylmethyl)-1H-imidazole67478-47-135 % similar Clotrimazole23593-75-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook