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calcium 4-butyl-5-oxidanylidene-1,2-diphenyl-pyrazol-3-olate

calcium 4-butyl-5-oxidanylidene-1,2-diphenyl-pyrazol-3-olate

Systemtic Name:calcium 4-butyl-5-oxidanylidene-1,2-diphenyl-pyrazol-3-olate
Openeye Name:calcium 4-butyl-5-oxo-1,2-diphenyl-pyrazol-3-olate
CAS Name:calcium 4-butyl-5-oxo-1,2-diphenyl-3-pyrazololate
IUPAC Name:calcium 4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate
Traditional Name:calcium 4-butyl-5-keto-1,2-diphenyl-3-pyrazolin-3-olate
Formula: C38H38CaN4O4
MolecularWeight: 654.81072
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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].[Ca+2]


Isomeric SMILES

CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)[O-].[Ca+2]


InChI

InChI=1S/2C19H20N2O2.Ca/c2*1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16;/h2*4-13,22H,2-3,14H2,1H3;/q;;+2/p-2


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