cyclopentane; iron(2+); 5,10,20-tris(4-tert-butylphenyl)-15-cyclopentyl-21,22-dihydroporphyrin

Systemtic Name: cyclopentane; iron(2+); 5,10,20-tris(4-tert-butylphenyl)-15-cyclopentyl-21,22-dihydroporphyrin Openeye Name: ferrous; cyclopentane; 5,10,20-tris(4-tert-butylphenyl)-15-cyclopentyl-21,22-dihydroporphyrin CAS Name: cyclopentane; iron(2+); 5,10,20-tris(4-tert-butylphenyl)-15-cyclopentyl-21,22-dihydroporphyrin IUPAC Name: cyclopentane; iron(2+); 5,10,20-tris(4-tert-butylphenyl)-15-cyclopentyl-21,22-dihydroporphyrin Traditional Name: ferrous; cyclopentane; 5,10,20-tris(4-tert-butylphenyl)-15-cyclopentyl-21,22-dihydroporphine Formula: C60H58FeN4+2 MolecularWeight: 890.97432

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)[C]7[CH][CH][CH][CH]7)C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C)N3.[CH]1[CH][CH][CH][CH]1.[Fe+2]

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=C3C=CC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C6C=CC2=N6)[C]7[CH][CH][CH][CH]7)C8=CC=C(C=C8)C(C)(C)C)C9=CC=C(C=C9)C(C)(C)C)N3.[CH]1[CH][CH][CH][CH]1.[Fe+2]

InChI

InChI=1S/C55H53N4.C5H5.Fe/c1-53(2,3)38-20-14-35(15-21-38)50-43-28-26-41(56-43)49(34-12-10-11-13-34)42-27-29-44(57-42)51(36-16-22-39(23-17-36)54(4,5)6)46-31-33-48(59-46)52(47-32-30-45(50)58-47)37-18-24-40(25-19-37)55(7,8)9;1-2-4-5-3-1;/h10-33,58-59H,1-9H3;1-5H;/q;;+2