4,4'-(9,9'-(1,3-PHENYLENE)BIS(1,8-DIOXO-1,2,3,4,5,6,7,8-OCTAHYDROACRIDINE-10,9(9H)-DIYL))DIBENZOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ZROCSEVYQDEDST-UHFFFAOYSA-N
Smiles OC(=O)c1ccc(cc1)N2C3=C(C(C4=C2CCCC4=O)c5cccc(c5)C6C7=C(CCCC7=O)N(C8=C6C(=O)CCC8)c9ccc(cc9)C(=O)O)C(=O)CCC3
InChI
InChI=1S/C46H40N2O8/c49-35-12-2-8-31-41(35)39(42-32(9-3-13-36(42)50)47(31)29-20-16-25(17-21-29)45(53)54)27-6-1-7-28(24-27)40-43-33(10-4-14-37(43)51)48(34-11-5-15-38(52)44(34)40)30-22-18-26(19-23-30)46(55)56/h1,6-7,16-24,39-40H,2-5,8-15H2,(H,53,54)(H,55,56)

Physicochemical Descriptors

Property Name Value
Molecular Formula C46H40N2O8
Molecular Weight 748.82
AlogP 6.54
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 149.35
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 56.0

Cross References

Resources Reference
ChEMBL CHEMBL2261797
PubChem 76312151
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