cyclopenta-1,3-diene; nickel; 2-phenylethynylbenzene; 1,3,4-triphenylbuta-1,3-dien-2-ylbenzene

Systemtic Name: cyclopenta-1,3-diene; nickel; 2-phenylethynylbenzene; 1,3,4-triphenylbuta-1,3-dien-2-ylbenzene Openeye Name: cyclopenta-1,3-diene; [2,3-diphenyl-1-(phenylmethylene)allyl]benzene; nickel; 2-phenylethynylbenzene CAS Name: cyclopenta-1,3-diene; nickel; 2-phenylethynylbenzene; 1,3,4-triphenylbuta-1,3-dien-2-ylbenzene IUPAC Name: cyclopenta-1,3-diene; nickel; 2-phenylethynylbenzene; 1,3,4-triphenylbuta-1,3-dien-2-ylbenzene Traditional Name: cyclopenta-1,3-diene; [2,3-diphenyl-1-(phenylmethylene)allyl]benzene; nickel; 2-phenylethynylbenzene Formula: C52H40Ni3-4 MolecularWeight: 840.9542

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Descriptors Computed from Structure

Canonical SMILES:

[CH-]1C=CC=C1.[CH-]1C=CC=C1.C1=CC=C(C=C1)[C-]=C(C2=CC=CC=C2)C(=[C-]C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C#CC2=CC=CC=C2.[Ni].[Ni].[Ni]

Isomeric SMILES

[CH-]1C=CC=C1.[CH-]1C=CC=C1.C1=CC=C(C=C1)[C-]=C(C2=CC=CC=C2)C(=[C-]C3=CC=CC=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C#CC2=CC=CC=C2.[Ni].[Ni].[Ni]

InChI

InChI=1S/C28H20.C14H10.2C5H5.3Ni/c1-5-13-23(14-6-1)21-27(25-17-9-3-10-18-25)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-2-4-5-3-1;;;/h1-20H;1-10H;2*1-5H;;;/q-2;;2*-1;;;