(2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)

C56H68N4Ni2O4 — CID 139165351

IUPAC(2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCc1cccc(CC)c1[N-]c1cc([N-]c2c(CC)cccc2CC)c([N-]c2c(CC)cccc2CC)cc1[N-]c1c(CC)cccc1CC.[Ni+3].[Ni+3]
InChIInChI=1S/C46H54N4.2C5H8O2.2Ni/c1-9-31-21-17-22-32(10-2)43(31)47-39-29-41(49-45-35(13-5)25-19-26-36(45)14-6)42(50-46-37(15-7)27-20-28-38(46)16-8)30-40(39)48-44-33(11-3)23-18-24-34(44)12-4;2*1-4(6)3-5(2)7;;/h17-30H,9-16H2,1-8H3;2*3,6H,1-2H3;;/q-4;;;2*+3/p-2/b;2*4-3-;;
InChIKeyLWBUAPBJAAMQME-GLPMUSQESA-L
MW978.57 g/mol
LogP15.21
Rot. Bonds18

About (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)

(2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate) (PubChem CID 139165351) has the molecular formula C56H68N4Ni2O4 and a molecular weight of 978.57 g/mol. Its IUPAC name is (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate).

Molecular Properties

Compound Name(2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)
PubChem CID139165351
Molecular FormulaC56H68N4Ni2O4
Molecular Weight978.57 g/mol
Exact Mass976.39
IUPAC Name(2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)
SMILESCC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCc1cccc(CC)c1[N-]c1cc([N-]c2c(CC)cccc2CC)c([N-]c2c(CC)cccc2CC)cc1[N-]c1c(CC)cccc1CC.[Ni+3].[Ni+3]
InChIInChI=1S/C46H54N4.2C5H8O2.2Ni/c1-9-31-21-17-22-32(10-2)43(31)47-39-29-41(49-45-35(13-5)25-19-26-36(45)14-6)42(50-46-37(15-7)27-20-28-38(46)16-8)30-40(39)48-44-33(11-3)23-18-24-34(44)12-4;2*1-4(6)3-5(2)7;;/h17-30H,9-16H2,1-8H3;2*3,6H,1-2H3;;/q-4;;;2*+3/p-2/b;2*4-3-;;
InChIKeyLWBUAPBJAAMQME-GLPMUSQESA-L
XLogP15.21
TPSA136.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.57
LogP ≤ 515.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate) with MolForge

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Related Compounds

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CID 173155948
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CID 5486778
gallium (Z)-4-oxopent-2-en-2-olate
CID 154828612
aluminum tris((E)-4-oxopent-2-en-2-olate)
CID 24884163
barium(2+);bis(2-ethylbenzoate)
CID 101299927
disodium;(2,6-diethylphenyl)-[(Z)-3-(2,6-diethylphenyl)azanidylbut-2-en-2-yl]azanide
CID 139103370
bis(iron(2+));(Z)-4-oxopent-2-en-2-olate;benzoate
CID 23332500
magnesium;bis((Z)-4-oxopent-2-en-2-olate);hydrate
CID 133109982
bis(4-oxopent-2-en-2-olate);vanadium(2+);hydrate
CID 136863048
bis((Z)-4-oxopent-2-en-2-olate);vanadium(2+);dihydrochloride
CID 170844350
bis((Z)-4-oxopent-2-en-2-olate);oxovanadium(2+)
CID 5486770
bis((E)-4-oxopent-2-en-2-olate);oxovanadium(2+)
CID 6509855

Frequently Asked Questions

What is the IUPAC name of (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)?
The IUPAC name of (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate) (CID 139165351) is (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate).
What is the SMILES notation for (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)?
The canonical SMILES for (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate) is CC(=O)/C=C(/C)[O-].CC(=O)/C=C(/C)[O-].CCc1cccc(CC)c1[N-]c1cc([N-]c2c(CC)cccc2CC)c([N-]c2c(CC)cccc2CC)cc1[N-]c1c(CC)cccc1CC.[Ni+3].[Ni+3].
What is the InChIKey of (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)?
The InChIKey is LWBUAPBJAAMQME-GLPMUSQESA-L. The full InChI is InChI=1S/C46H54N4.2C5H8O2.2Ni/c1-9-31-21-17-22-32(10-2)43(31)47-39-29-41(49-45-35(13-5)25-19-26-36(45)14-6)42(50-46-37(15-7)27-20-28-38(46)16-8)30-40(39)48-44-33(11-3)23-18-24-34(44)12-4;2*1-4(6)3-5(2)7;;/h17-30H,9-16H2,1-8H3;2*3,6H,1-2H3;;/q-4;;;2*+3/p-2/b;2*4-3-;;.
What are the key properties of (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate)?
(2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate) has a molecular weight of 978.57 g/mol, XLogP of 15.21, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethylphenyl)-[2,4,5-tris[(2,6-diethylphenyl)azanidyl]phenyl]azanide;bis(nickel(3+));bis((Z)-4-oxopent-2-en-2-olate) is sourced from PubChem (CID 139165351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).