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1,7-bis(4-benzoic acid)-PTCDI

ChemSpider ID: 23558980
Molecular Formula: C₃₈H₁₈N₂O₈
Average mass: 630.558105 Da
Monoisotopic mass: 630.106323 Da
Systematic name

4,4'-(1,3,8,10-Tetraoxo-1,2,3,8,9,10-hexahydroisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-5,12-diyl)dibenzoic acid
SMILES and InChIs

SMILES:

c1cc(ccc1c2cc3c4c(ccc5c4c2c6ccc7c8c6c5c(cc8C(=O)N=C7O)c9ccc(cc9)C(=O)O)C(=NC3=O)O)C(=O)O Copied

Std. InChI:

InChI=1S/C38H18N2O8/c41-33-21-12-10-20-28-24(16-3-7-18(8-4-16)38(47)48)14-26-30-22(34(42)40-36(26)44)11-9-19(32(28)30)27-23(15-1-5-17(6-2-15)37(45)46)13-25(35(43)39-33)29(21)31(20)27/h1-14H,(H,45,46)(H,47,48)(H,39,41,43)(H,40,42,44) Copied

Std. InChIKey:

CHJFXGVGJLOTAQ-UHFFFAOYSA-N Copied
Cite this record
CSID:23558980, http://www.chemspider.com/Chemical-Structure.23558980.html (accessed 20:21, May 25, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,7-bis(4-benzoic acid)-PTCDI

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Click to predict properties on the Chemicalize site

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