cyclopentane; iron(2+); (4S,5S)-2,3,5-tri(cyclopentyl)-5-oxidanyl-4-phenyl-cyclopent-2-en-1-one

Systemtic Name: cyclopentane; iron(2+); (4S,5S)-2,3,5-tri(cyclopentyl)-5-oxidanyl-4-phenyl-cyclopent-2-en-1-one Openeye Name: triferrous; cyclopentane; (4S,5S)-2,3,5-tri(cyclopentyl)-5-hydroxy-4-phenyl-cyclopent-2-en-1-one CAS Name: cyclopentane; iron(2+); (4S,5S)-2,3,5-tri(cyclopentyl)-5-hydroxy-4-phenyl-1-cyclopent-2-enone IUPAC Name: cyclopentane; iron(2+); (4S,5S)-2,3,5-tri(cyclopentyl)-5-hydroxy-4-phenylcyclopent-2-en-1-one Traditional Name: triferrous; cyclopentane; (4S,5S)-2,3,5-tri(cyclopentyl)-5-hydroxy-4-phenyl-cyclopent-2-en-1-one Formula: C41H34Fe3O2+6 MolecularWeight: 726.24246

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2C(=C(C(=O)C2([C]3[CH][CH][CH][CH]3)O)[C]4[CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH]5.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].[Fe+2]

Isomeric SMILES

C1=CC=C(C=C1)[C@H]2C(=C(C(=O)[C@@]2([C]3[CH][CH][CH][CH]3)O)[C]4[CH][CH][CH][CH]4)[C]5[CH][CH][CH][CH]5.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].[Fe+2].[Fe+2]

InChI

InChI=1S/C26H19O2.3C5H5.3Fe/c27-25-23(19-12-6-7-13-19)22(18-10-4-5-11-18)24(20-14-2-1-3-15-20)26(25,28)21-16-8-9-17-21;3*1-2-4-5-3-1;;;/h1-17,24,28H;3*1-5H;;;/q;;;;3*+2/t24-,26-;;;;;;/m0....../s1