cyclopentane; prop-2-ynylbenzene; zirconium(3+)

Systemtic Name: cyclopentane; prop-2-ynylbenzene; zirconium(3+) Openeye Name: cyclopentane; prop-2-ynylbenzene; zirconium(3+) CAS Name: cyclopentane; prop-2-ynylbenzene; zirconium(3+) IUPAC Name: cyclopentane; prop-2-ynylbenzene; zirconium(3+) Traditional Name: cyclopentane; prop-2-ynylbenzene; zirconium(3+) Formula: C38H34Zr2+4 MolecularWeight: 673.12456

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Descriptors Computed from Structure

Canonical SMILES:

[C-]#CCC1=CC=CC=C1.[C-]#CCC1=CC=CC=C1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+3].[Zr+3]

Isomeric SMILES

[C-]#CCC1=CC=CC=C1.[C-]#CCC1=CC=CC=C1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Zr+3].[Zr+3]

InChI

InChI=1S/2C9H7.4C5H5.2Zr/c2*1-2-6-9-7-4-3-5-8-9;4*1-2-4-5-3-1;;/h2*3-5,7-8H,6H2;4*1-5H;;/q2*-1;;;;;2*+3