2-[9-[3-(1-adamantyl)-4-(phenylmethyl)phenyl]-6-oxidanylidene-xanthen-3-yl]benzoic acid

Systemtic Name: 2-[9-[3-(1-adamantyl)-4-(phenylmethyl)phenyl]-6-oxidanylidene-xanthen-3-yl]benzoic acid Openeye Name: 2-[9-[3-(1-adamantyl)-4-benzyl-phenyl]-6-oxo-xanthen-3-yl]benzoic acid CAS Name: 2-[9-[3-(1-adamantyl)-4-(phenylmethyl)phenyl]-6-oxo-3-xanthenyl]benzoic acid IUPAC Name: 2-[9-[3-(1-adamantyl)-4-benzylphenyl]-6-oxoxanthen-3-yl]benzoic acid Traditional Name: 2-[9-[3-(1-adamantyl)-4-benzyl-phenyl]-6-keto-xanthen-3-yl]benzoic acid Formula: C43H36O4 MolecularWeight: 616.74354

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)C8=CC=CC=C8C(=O)O)CC9=CC=CC=C9

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C6C=CC(=O)C=C6OC7=C5C=CC(=C7)C8=CC=CC=C8C(=O)O)CC9=CC=CC=C9

InChI

InChI=1S/C43H36O4/c44-33-13-15-37-40(22-33)47-39-21-30(34-8-4-5-9-35(34)42(45)46)12-14-36(39)41(37)32-11-10-31(19-26-6-2-1-3-7-26)38(20-32)43-23-27-16-28(24-43)18-29(17-27)25-43/h1-15,20-22,27-29H,16-19,23-25H2,(H,45,46)