
 NSC697168

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M  END

>  <Chemical Name>
NSC697168

>  <PubChem CID>
394050

>  <Formula>
C46H46N8O4

>  <Molecular Weight>
774.926000

>  <IUPAC Name>
1-[[4-anilino-5-[8-[4-anilino-5-[(2-hydroxynaphthalen-1-yl)oxymethyl]-1,2,4-triazol-3-yl]octyl]-1,2,4-triazol-3-yl]methoxy]naphthalen-2-ol

>  <XlogP>
10.8

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1=CC=C(C=C1)NN2C(=NN=C2COC3=C(C=CC4=CC=CC=C43)O)CCCCCCCCC5=NN=C(N5NC6=CC=CC=C6)COC7=C(C=CC8=CC=CC=C87)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)NN2C(=NN=C2COC3=C(C=CC4=CC=CC=C43)O)CCCCCCCCC5=NN=C(N5NC6=CC=CC=C6)COC7=C(C=CC8=CC=CC=C87)O

>  <InChI Std. ID>
InChI=1S/C46H46N8O4/c55-39-29-27-33-17-13-15-23-37(33)45(39)57-31-43-49-47-41(53(43)51-35-19-7-5-8-20-35)25-11-3-1-2-4-12-26-42-48-50-44(54(42)52-36-21-9-6-10-22-36)32-58-46-38-24-16-14-18-34(38)28-30-40(46)56/h5-10,13-24,27-30,51-52,55-56H,1-4,11-12,25-26,31-32H2

>  <InChI Key>
LNDVDGHWVHFAEB-UHFFFAOYSA-N

