N,N'-BIS(5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)ISOPHTHALDIAMIDE

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10213109

Structure

InChI Key BDJBNSLGNJXBDL-UHFFFAOYSA-N
Smiles O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3cc(ccc3)C(=O)Nc3c4C(=O)c5c(c(NC(=O)c6ccccc6)ccc5)C(=O)c4ccc3)c1C2=O)c1ccccc1
InChI
InChI=1S/C50H30N4O8/c55-43-33-20-10-24-37(41(33)45(57)31-18-8-22-35(39(31)43)51-47(59)27-12-3-1-4-13-27)53-49(61)29-16-7-17-30(26-29)50(62)54-38-25-11-21-34-42(38)46(58)32-19-9-23-36(40(32)44(34)56)52-48(60)28-14-5-2-6-15-28/h1-26H,(H,51,59)(H,52,60)(H,53,61)(H,54,62)

Physicochemical Descriptors

Property Name Value
Molecular Formula C50H30N4O8
Molecular Weight 814.21
AlogP 9.78
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 8.0
Polar Surface Area 198.64
Heavy Atoms 62.0

Cross References

Resources Reference
CAS NUMBER 6370-78-1
NORMAN SUSDAT
PubChem 16197792
ChemSpider 17326208.0
CONTENTS