bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)

C54H44N2NiO4 — CID 139068934

IUPACbis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)
SMILESO=C(/C(Cc1ccccc1)=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C(Cc1ccccc1)=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C22H18O2.2C5H5N.Ni/c2*23-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19;2*1-2-4-6-5-3-1;/h2*1-15,23H,16H2;2*1-5H;/q;;;;+2/p-2/b2*21-20-;;;
InChIKeyFRPCEVMGMFUFHT-UNGMZYCJSA-L
MW843.65 g/mol
LogP9.93
Rot. Bonds10

About bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)

bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine) (PubChem CID 139068934) has the molecular formula C54H44N2NiO4 and a molecular weight of 843.65 g/mol. Its IUPAC name is bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine).

Molecular Properties

Compound Namebis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)
PubChem CID139068934
Molecular FormulaC54H44N2NiO4
Molecular Weight843.65 g/mol
Exact Mass842.27
IUPAC Namebis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)
SMILESO=C(/C(Cc1ccccc1)=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C(Cc1ccccc1)=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].c1ccncc1.c1ccncc1
InChIInChI=1S/2C22H18O2.2C5H5N.Ni/c2*23-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19;2*1-2-4-6-5-3-1;/h2*1-15,23H,16H2;2*1-5H;/q;;;;+2/p-2/b2*21-20-;;;
InChIKeyFRPCEVMGMFUFHT-UNGMZYCJSA-L
XLogP9.93
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.65
LogP ≤ 59.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[4-[4-[[Diphenyl(pyridin-2-yl)phosphaniumyl]methyl]benzoyl]phenyl]methyl-diphenyl-pyridin-2-ylphosphanium dibromide
CID 45104019
2-(2-Isoquinoliniumyl)-3-oxo-1,3-diphenyl-1-propen-1-olate
CID 6263631
Cobalt(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048880
Manganese(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048886
Nickel(2+) 2-benzoylbenzoate--3-(1-methylpyrrolidin-2-yl)pyridine--water (1/2/2/3)
CID 3048887
1-butyl-3-methylpyridin-1-ium;gadolinium(3+);tris((Z)-1,1,1-trifluoro-4-naphthalen-2-yl-4-oxobut-2-en-2-olate);(Z)-4,4,4-trifluoro-1-naphthalen-2-yl-3-oxobut-1-en-1-olate
CID 139126729
Bis(pyridine-kappaN)bis[4,4,4-trifluoro-1-(4-fluorophenyl)butane-1,3-dionato-\ kappa^2^O,O']cobalt(II)
CID 168309437
N-[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]pyridine-4-carbothioamide
CID 156021316
4,4'-([4,4'-Bipyridine]-2,6-diyl)dibenzoic acid
CID 91036592
4,4'-([2,3'-Bipyridine]-4,6-diyl) dibenzoic acid
CID 155920059
1-[(1E,3Z,5Z)-5-(2,2-difluoro-6-phenyl-1,3-dioxa-2-boranuidacyclohex-5-en-4-ylidene)-1-(2,2-difluoro-6-phenyl-3-oxa-1-oxonia-2-boranuidacyclohexa-4,6-dien-4-yl)penta-1,3-dien-3-yl]pyridin-1-ium
CID 58939308
Phenyl(4-pyridyl)methanone; trichlororuthenium
CID 498469

Frequently Asked Questions

What is the IUPAC name of bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)?
The IUPAC name of bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine) (CID 139068934) is bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine).
What is the SMILES notation for bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)?
The canonical SMILES for bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine) is O=C(/C(Cc1ccccc1)=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C(Cc1ccccc1)=C(\[O-])c1ccccc1)c1ccccc1.[Ni+2].c1ccncc1.c1ccncc1.
What is the InChIKey of bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)?
The InChIKey is FRPCEVMGMFUFHT-UNGMZYCJSA-L. The full InChI is InChI=1S/2C22H18O2.2C5H5N.Ni/c2*23-21(18-12-6-2-7-13-18)20(16-17-10-4-1-5-11-17)22(24)19-14-8-3-9-15-19;2*1-2-4-6-5-3-1;/h2*1-15,23H,16H2;2*1-5H;/q;;;;+2/p-2/b2*21-20-;;;.
What are the key properties of bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine)?
bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine) has a molecular weight of 843.65 g/mol, XLogP of 9.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-2-benzyl-3-oxo-1,3-diphenylprop-1-en-1-olate);nickel(2+);bis(pyridine) is sourced from PubChem (CID 139068934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).