bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)

C42H36N6NiO4 — CID 139060428

IUPACbis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)
SMILES[Ni+2].[O-]/C(=N\N=C/C=C/c1ccccc1)c1ccccc1O.[O-]/C(=N\N=C/C=C/c1ccccc1)c1ccccc1O.c1ccncc1.c1ccncc1
InChIInChI=1S/2C16H14N2O2.2C5H5N.Ni/c2*19-15-11-5-4-10-14(15)16(20)18-17-12-6-9-13-7-2-1-3-8-13;2*1-2-4-6-5-3-1;/h2*1-12,19H,(H,18,20);2*1-5H;/q;;;;+2/p-2/b2*9-6+,17-12-;;;
InChIKeyHNHPTZFBXWXTEJ-CLTNSKTISA-L
MW747.48 g/mol
LogP6.56
Rot. Bonds8

About bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)

bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine) (PubChem CID 139060428) has the molecular formula C42H36N6NiO4 and a molecular weight of 747.48 g/mol. Its IUPAC name is bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine).

Molecular Properties

Compound Namebis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)
PubChem CID139060428
Molecular FormulaC42H36N6NiO4
Molecular Weight747.48 g/mol
Exact Mass746.22
IUPAC Namebis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)
SMILES[Ni+2].[O-]/C(=N\N=C/C=C/c1ccccc1)c1ccccc1O.[O-]/C(=N\N=C/C=C/c1ccccc1)c1ccccc1O.c1ccncc1.c1ccncc1
InChIInChI=1S/2C16H14N2O2.2C5H5N.Ni/c2*19-15-11-5-4-10-14(15)16(20)18-17-12-6-9-13-7-2-1-3-8-13;2*1-2-4-6-5-3-1;/h2*1-12,19H,(H,18,20);2*1-5H;/q;;;;+2/p-2/b2*9-6+,17-12-;;;
InChIKeyHNHPTZFBXWXTEJ-CLTNSKTISA-L
XLogP6.56
TPSA161.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.48
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
3-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 122179982
2-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
2-[6-(3-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091041
2-[(E)-[(E)-3-pyridylmethylenehydrazono]methyl]phenol
CID 135537316
2-[6-(2-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091035
2-[6-(2-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091040
2-[(E)-[(E)-4-pyridylmethylenehydrazono]methyl]phenol
CID 135537317
Cobalt, ((alpha,alpha'-(ethylenedinitrilo)di-o-cresolato)(2-))(pyridine)-, stereoisomer
CID 498126
copper bis((NE,1Z)-2-hydroxy-N-(pyridin-2-ylmethylidene)benzenecarbohydrazonate)
CID 135439973
n-(2-Hydroxybenzyl)-n,n-bis(2-pyridylmethyl)amine
CID 12101053
2-[[2-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 15493502

Frequently Asked Questions

What is the IUPAC name of bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)?
The IUPAC name of bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine) (CID 139060428) is bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine).
What is the SMILES notation for bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)?
The canonical SMILES for bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine) is [Ni+2].[O-]/C(=N\N=C/C=C/c1ccccc1)c1ccccc1O.[O-]/C(=N\N=C/C=C/c1ccccc1)c1ccccc1O.c1ccncc1.c1ccncc1.
What is the InChIKey of bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)?
The InChIKey is HNHPTZFBXWXTEJ-CLTNSKTISA-L. The full InChI is InChI=1S/2C16H14N2O2.2C5H5N.Ni/c2*19-15-11-5-4-10-14(15)16(20)18-17-12-6-9-13-7-2-1-3-8-13;2*1-2-4-6-5-3-1;/h2*1-12,19H,(H,18,20);2*1-5H;/q;;;;+2/p-2/b2*9-6+,17-12-;;;.
What are the key properties of bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine)?
bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine) has a molecular weight of 747.48 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((NE,1Z)-2-hydroxy-N-[(E)-3-phenylprop-2-enylidene]benzenecarbohydrazonate);nickel(2+);bis(pyridine) is sourced from PubChem (CID 139060428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).