CCL: Correctly drawing aromatic compounds

Why don't you just merge cyclohexane rings and then later change the bond orders if your drawing software cannot figure it out on its own?

Or you retrieve the compound data in some format without Kekule bond orders, and use a chemistry toolkit which can resolve it for your operations.

In Cactvs -, free for academic users) you can easily do something like

cactvs>ens create c2c7c1c6c5c4c3c1c(c2)ccc3ccc4ccc5ccc6cc7
cactvs>ens bonds ens0 {arobond doublebond} count

On Wed, Mar 23, 2011 at 1:58 PM, Deskins, N Aaron nadeskins,WPI.EDU <owner-chemistry|-|> wrote:

Sent to CCL by: "Deskins, N Aaron" [nadeskins*o*WPI.EDU]
Hello all,

ÂI'm trying to draw (2-D) some aromatic compounds but can't seem to get them right. For instance, all the pictures of coronene I've seen show 12 C=C bonds (see for example Â But I tried making coronene in ChemSketch but it puts draws a structure with 10-11 C=C bonds depending on the order I put the benzene rings together. Same problem with pyrene. My drawings show 7 C=C bonds, while I believe it should have 8.

ÂMore importantly, I'd like to figure out how many C=C bonds different large aromatic compounds have for a series of isodesmic reactions I'm interested in.

ÂAny ideas?

ÂThank you,

N. Aaron Deskins
Assistant Professor
Chemical Engineering Department
Worcester Polytechnic Institute

-= This is automatically added to each message by the mailing script =-
E-mail to subscribers: CHEMISTRY|-| or use:

E-mail to administrators: CHEMISTRY-REQUEST|-| or use


Before posting, check wait time at:


Search Messages:


Wolf-D. Ihlenfeldt, Xemistry GmbH