1,3,7,9-tetratert-butyl-5-methyl-11-phenylmethoxy-5H-benzo[d][1,3,2]benzodioxalumocine

Systemtic Name: 1,3,7,9-tetratert-butyl-5-methyl-11-phenylmethoxy-5H-benzo[d][1,3,2]benzodioxalumocine Openeye Name: 11-benzyloxy-1,3,7,9-tetratert-butyl-5-methyl-5H-benzo[d][1,3,2]benzodioxalumocine CAS Name: 1,3,7,9-tetratert-butyl-5-methyl-11-phenylmethoxy-5H-benzo[d][1,3,2]benzodioxalumocin IUPAC Name: 1,3,7,9-tetratert-butyl-5-methyl-11-phenylmethoxy-5H-benzo[d][1,3,2]benzodioxalumocine Formula: C74H102Al2O6 MolecularWeight: 1141.561156

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2=CC(=CC(=C2O[Al](OC3=C(C=C(C=C13)C(C)(C)C)C(C)(C)C)OCC4=CC=CC=C4)C(C)(C)C)C(C)(C)C.CC1C2=CC(=CC(=C2O[Al](OC3=C(C=C(C=C13)C(C)(C)C)C(C)(C)C)OCC4=CC=CC=C4)C(C)(C)C)C(C)(C)C

Isomeric SMILES

CC1C2=CC(=CC(=C2O[Al](OC3=C(C=C(C=C13)C(C)(C)C)C(C)(C)C)OCC4=CC=CC=C4)C(C)(C)C)C(C)(C)C.CC1C2=CC(=CC(=C2O[Al](OC3=C(C=C(C=C13)C(C)(C)C)C(C)(C)C)OCC4=CC=CC=C4)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/2C30H46O2.2C7H7O.2Al/c2*1-18(21-14-19(27(2,3)4)16-23(25(21)31)29(8,9)10)22-15-20(28(5,6)7)17-24(26(22)32)30(11,12)13;2*8-6-7-4-2-1-3-5-7;;/h2*14-18,31-32H,1-13H3;2*1-5H,6H2;;/q;;2*-1;2*+3/p-4