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70145-60-7 | Bis(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)calcium
CAS No: 70145-60-7 Catalog No: AG0039N1 MDL No:
Product Description
Catalog Number:
AG0039N1
Chemical Name:
Bis(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)calcium
CAS Number:
70145-60-7
Molecular Formula:
C38H38CaN4O4
Molecular Weight:
654.8107
IUPAC Name:
calcium;4-butyl-5-oxo-1,2-diphenylpyrazol-3-olate
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
InChI Key:
XMVFRSAMWBGRNR-UHFFFAOYSA-L
SMILES:
CCCCC1([Ca]C2(CCCC)C(=O)N(N(C2=O)c2ccccc2)c2ccccc2)C(=O)N(N(C1=O)c1ccccc1)c1ccccc1
EC Number:
274-335-8
UNII:
RD7H6MM2DL
Properties
Complexity:
411
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
654.252g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
654.824g/mol
Monoisotopic Mass:
654.252g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
93.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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