bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)

C38H26N6Ni2O4 — CID 139056067

IUPACbis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)
SMILES[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1cccnc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/c1cccnc1/N=C/c1ccccc1[O-]
InChIInChI=1S/2C19H15N3O2.2Ni/c2*23-17-9-3-1-6-14(17)12-21-16-8-5-11-20-19(16)22-13-15-7-2-4-10-18(15)24;;/h2*1-13,23-24H;;/q;;2*+2/p-4/b2*21-12+,22-13+;;
InChIKeyHVSNWNRSMYJOJB-OBLYGSGXSA-J
MW748.05 g/mol
LogP5.45
Rot. Bonds8

About bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)

bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate) (PubChem CID 139056067) has the molecular formula C38H26N6Ni2O4 and a molecular weight of 748.05 g/mol. Its IUPAC name is bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate).

Molecular Properties

Compound Namebis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)
PubChem CID139056067
Molecular FormulaC38H26N6Ni2O4
Molecular Weight748.05 g/mol
Exact Mass746.07
IUPAC Namebis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)
SMILES[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1cccnc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/c1cccnc1/N=C/c1ccccc1[O-]
InChIInChI=1S/2C19H15N3O2.2Ni/c2*23-17-9-3-1-6-14(17)12-21-16-8-5-11-20-19(16)22-13-15-7-2-4-10-18(15)24;;/h2*1-13,23-24H;;/q;;2*+2/p-4/b2*21-12+,22-13+;;
InChIKeyHVSNWNRSMYJOJB-OBLYGSGXSA-J
XLogP5.45
TPSA167.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.05
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cyanoiminomethylideneazanide;methanol;bis(nickel(2+));bis(2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate);acetate
CID 139041312
dizinc;2-[[(1S)-1-pyridin-2-ylethyl]iminomethyl]phenolate;2-[[(1R)-1-pyridin-2-ylethyl]iminomethyl]phenolate;dicyanate
CID 139041445
dizinc;2-[[(S)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;2-[[(R)-phenyl(pyridin-2-yl)methyl]iminomethyl]phenolate;dicyanate
CID 139041446
[2,2'-{1,2-Phenylenebis(nitrilomethylylidyne)}diphenolato-kappa^4^O,N,N',O'](pyridine-kappaN)zinc(II)
CID 139072073
1385 MS4 [Co(salophen)(py)2]ClO4
CID 139076984
Bis{2-[(2-pyridyl)iminomethyl]phenolato}copper(II)
CID 139077095
trans-{2,2'-[Ethane-1,2-diylbis(nitrilomethylidyne)]diphenolato-kappa^4^O,N,N',O'}(nitro-kappaN)(pyridine-kappaN)cobalt(III)
CID 139088711
2-(2-Oxidophenyl)phenolate;bis(phenyl(pyridin-2-yl)diazene);ruthenium(2+)
CID 139141168
zinc;2,4-ditert-butyl-6-[[2-[(E)-(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate;pyridine
CID 139155560
[UO2(salophen)(py)]
CID 139156365
manganese(2+);bis(2-[(E)-(pyridin-2-ylhydrazinylidene)methyl]phenolate)
CID 139161130
tBu-Ni-tBu-Ni-Bip
CID 139168364

Frequently Asked Questions

What is the IUPAC name of bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)?
The IUPAC name of bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate) (CID 139056067) is bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate).
What is the SMILES notation for bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)?
The canonical SMILES for bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate) is [Ni+2].[Ni+2].[O-]c1ccccc1/C=N/c1cccnc1/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/c1cccnc1/N=C/c1ccccc1[O-].
What is the InChIKey of bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)?
The InChIKey is HVSNWNRSMYJOJB-OBLYGSGXSA-J. The full InChI is InChI=1S/2C19H15N3O2.2Ni/c2*23-17-9-3-1-6-14(17)12-21-16-8-5-11-20-19(16)22-13-15-7-2-4-10-18(15)24;;/h2*1-13,23-24H;;/q;;2*+2/p-4/b2*21-12+,22-13+;;.
What are the key properties of bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate)?
bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate) has a molecular weight of 748.05 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(nickel(2+));bis(2-[[2-[(E)-(2-oxidophenyl)methylideneamino]-3-pyridinyl]iminomethyl]phenolate) is sourced from PubChem (CID 139056067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).