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I'd really like to know what compound this formula is and don't know if there's any software for that matter, if anyone could help me :) (With a sw suggestion or the compound identification) enter image description here

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Many software, both online and downloadable executables, are available for identifying a molecular structure - either by giving the official IUPAC name, or matching up the structure to a large database and returning IUPAC/trade names/properties/etc...

Online: NIST, Pubchem, ChemSpyder, Reaxys

Download: ChemBioOffice Software

A variety of options are available to search for structures such as by molecular formula, structure, identification values, etc... Easiest for most approaches is using any of the software's "Draw" features, to draw the exact structure and then search the database for it. Online options may have difficulty with the exact structure searches on molecules as large as yours above, so as much detail as possible if useful (stereochemistry, for instance, using dashes and wedges).

ChemBioOffice (specifically ChemDraw) is able to give you the IUPAC name, which would then let you look it up in any of the online databases.

If the drawing of the structures is causing you difficulty, you can also search with molecular formulas, but it may take some trial and error to identify the actual structure you want as you look for larger or more complex molecules this way. NIST is a great choice for this approach.

Outside these options, if you have any interest or experience coding, you may be interested in using RDkit (Python module), which has a large array of functions for molecular data interaction. For instance, if you use those above structure "Draw" features online, most will also show a SMILES code which is a way of shorthanding a molecular structure's features; place a SMILES code into a script that accesses RDkit and you can request it to draw the structure, look up information related to it (if it can find the SMILES code in its databases), etc... Warning - it is mostly just development manuals, no tutorials last I checked, so perusing the module can be rather arduous.

As an aside, your molecule in particular gave those online database structure searches a bit of difficulty when I attempted it, so you may need to find a way of giving it more structural information, or perhaps searching for sub structures first (such as just the fused and linked cyclohexanes without the Chlorines or amine group).

However, I found one very similar to your structure, but with aromatics instead for two of the rings: 1,1-dichloroheptadecane

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Maybe you have drawn the structure incorrectly (some unsaturation/aromaticity missing), and meant rather

Which belongs to sertraline.

(No software used, just the experience/expertise/memory :) )

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  • $\begingroup$ The double ring could also be naphthalene which to me seems more likely, then the compound would be a methyl amino dichloro phenyl naphthalene. $\endgroup$ – porphyrin Sep 16 '18 at 11:02
  • $\begingroup$ @porphyrin right, if the original structure was drawn incorrectly, there are more possibilities what is could be, but I guess your compound, properly named 4-(3,4-dichlorophenyl)-N-methylnaphthalene-1-amine, is much less notorious. $\endgroup$ – mykhal Sep 16 '18 at 14:35
  • $\begingroup$ mykhal and @porphyrin: I agree, and I'm glad I wasn't the only one thinking this. On top of instinct and for the purposes of the question, I also found that the only "matching" structures were the ones you've both mentioned here. $\endgroup$ – Len_sprague Sep 16 '18 at 15:42

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