1-(isocyanomethyl)-4-methoxy-benzene; technetium-99

Systemtic Name: 1-(isocyanomethyl)-4-methoxy-benzene; technetium-99 Openeye Name: 1-(isocyanomethyl)-4-methoxy-benzene; technetium-99 CAS Name: 1-(isocyanomethyl)-4-methoxybenzene; technetium-99 IUPAC Name: 1-(isocyanomethyl)-4-methoxybenzene; technetium-99 Traditional Name: 1-(isocyanomethyl)-4-methoxy-benzene; technetium-99 Formula: C54H54N6O6Tc MolecularWeight: 981.949415

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].[Tc]

Isomeric SMILES

COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].COC1=CC=C(C=C1)C[N+]#[C-].[99Tc]

InChI

InChI=1S/6C9H9NO.Tc/c6*1-10-7-8-3-5-9(11-2)6-4-8;/h6*3-6H,7H2,2H3;/i;;;;;;1+1