1-Chloro-9,10-bis(phenylethynyl)anthracene

C30H17ClCAS 41105-35-5412.92 g/mol

Open in Covalent MOL file
Cl
AlkyneAryl halide

Properties

Molecular formula
C30H17Cl
Molar mass
412.92 g/mol
Exact mass
412.1019 Da
Melting point
205–206 °C
logP
7.45Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
41105-35-5
SMILES
Clc1cccc2c(C#Cc3ccccc3)c3ccccc3c(C#Cc3ccccc3)c12
InChIKey
IMMCAKJISYGPDQ-UHFFFAOYSA-N
InChI
InChI=1S/C30H17Cl/c31-29-17-9-16-27-26(20-18-22-10-3-1-4-11-22)24-14-7-8-15-25(24)28(30(27)29)21-19-23-12-5-2-6-13-23/h1-17H

Weigh it out

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

Names and synonyms

4 names
  • Anthracene, 1-chloro-9,10-bis(2-phenylethynyl)-
  • Anthracene, 1-chloro-9,10-bis(phenylethynyl)-
  • 1-Chloro-9,10-bis(2-phenylethynyl)anthracene
  • 9,10-Bis(phenylethynyl)-1-chloroanthracene

Work with 1-Chloro-9,10-bis(phenylethynyl)anthracene

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

9,10-Bis(phenylethynyl)anthracene10075-85-164 % similar Diphenylacetylene501-65-543 % similar 1,4-Bis(2-phenylethynyl)benzene1849-27-041 % similar 1-Chlorodibenzofuran84761-86-438 % similar 1-Chloronaphthalene90-13-136 % similar Diphenylbutadiyne886-66-835 % similar 2,6-Dichlorobenzonitrile1194-65-635 % similar 1,2-Dichlorobenzene95-50-134 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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