1,2,3,4,5,6-hexamethylbenzene; iron(2+); tetraphenylboranuide

Systemtic Name: 1,2,3,4,5,6-hexamethylbenzene; iron(2+); tetraphenylboranuide Openeye Name: ferrous; 1,2,3,4,5,6-hexamethylbenzene; tetraphenylboranuide CAS Name: 1,2,3,4,5,6-hexamethylbenzene; iron(2+); tetraphenylboranuide IUPAC Name: 1,2,3,4,5,6-hexamethylbenzene; iron(2+); tetraphenylboranuide Traditional Name: ferrous; mellitene; tetraphenylboranuide Formula: C72H76B2Fe MolecularWeight: 1018.84084

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Descriptors Computed from Structure

Canonical SMILES:

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CC1=C(C(=C(C(=C1C)C)C)C)C.CC1=C(C(=C(C(=C1C)C)C)C)C.[Fe+2]

Isomeric SMILES

[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[B-](C1=CC=CC=C1)(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.CC1=C(C(=C(C(=C1C)C)C)C)C.CC1=C(C(=C(C(=C1C)C)C)C)C.[Fe+2]

InChI

InChI=1S/2C24H20B.2C12H18.Fe/c2*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-7-8(2)10(4)12(6)11(5)9(7)3;/h2*1-20H;2*1-6H3;/q2*-1;;;+2