1-[(3-bromanyl-4-phenylmethoxy-phenyl)methyl]-5-methoxy-2-methyl-6-phenylmethoxy-1,3-dihydroisoindole; 2,4,6-trinitrophenol

Systemtic Name: 1-[(3-bromanyl-4-phenylmethoxy-phenyl)methyl]-5-methoxy-2-methyl-6-phenylmethoxy-1,3-dihydroisoindole; 2,4,6-trinitrophenol Openeye Name: 6-benzyloxy-1-[(4-benzyloxy-3-bromo-phenyl)methyl]-5-methoxy-2-methyl-isoindoline; picric acid CAS Name: 1-[(3-bromo-4-phenylmethoxyphenyl)methyl]-5-methoxy-2-methyl-6-phenylmethoxy-1,3-dihydroisoindole; 2,4,6-trinitrophenol IUPAC Name: 1-[(3-bromo-4-phenylmethoxyphenyl)methyl]-5-methoxy-2-methyl-6-phenylmethoxy-1,3-dihydroisoindole; 2,4,6-trinitrophenol Traditional Name: 6-benzoxy-1-(4-benzoxy-3-bromo-benzyl)-5-methoxy-2-methyl-isoindoline; picric acid Formula: C37H33BrN4O10 MolecularWeight: 773.58272

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OCC4=CC=CC=C4)Br)OCC5=CC=CC=C5)OC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CN1CC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OCC4=CC=CC=C4)Br)OCC5=CC=CC=C5)OC.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C31H30BrNO3.C6H3N3O7/c1-33-19-25-17-30(34-2)31(36-21-23-11-7-4-8-12-23)18-26(25)28(33)16-24-13-14-29(27(32)15-24)35-20-22-9-5-3-6-10-22;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h3-15,17-18,28H,16,19-21H2,1-2H3;1-2,10H