(6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxy-3-phenylmethoxy-phenyl)methanone; 2,4,6-trinitrophenol

Systemtic Name: (6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxy-3-phenylmethoxy-phenyl)methanone; 2,4,6-trinitrophenol Openeye Name: (7-benzyloxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(3-benzyloxy-4-methoxy-phenyl)methanone; picric acid CAS Name: (6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxy-3-phenylmethoxyphenyl)methanone; 2,4,6-trinitrophenol IUPAC Name: (6-methoxy-7-phenylmethoxy-3,4-dihydroisoquinolin-1-yl)-(4-methoxy-3-phenylmethoxyphenyl)methanone; 2,4,6-trinitrophenol Traditional Name: (7-benzoxy-6-methoxy-3,4-dihydroisoquinolin-1-yl)-(3-benzoxy-4-methoxy-phenyl)methanone; picric acid Formula: C38H32N4O12 MolecularWeight: 736.68028

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C2=NCCC3=CC(=C(C=C32)OCC4=CC=CC=C4)OC)OCC5=CC=CC=C5.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)C2=NCCC3=CC(=C(C=C32)OCC4=CC=CC=C4)OC)OCC5=CC=CC=C5.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C32H29NO5.C6H3N3O7/c1-35-27-14-13-25(18-29(27)37-20-22-9-5-3-6-10-22)32(34)31-26-19-30(38-21-23-11-7-4-8-12-23)28(36-2)17-24(26)15-16-33-31;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-14,17-19H,15-16,20-21H2,1-2H3;1-2,10H