bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))

C82H98N10Ni2O6 — CID 139135506

IUPACbis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))
SMILESCC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].CC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].CN(C)C=O.CN(C)C=O.[Ni+2].[Ni+2]
InChIInChI=1S/2C38H44N4O2.2C3H7NO.2Ni/c2*1-37(2,3)31-21-27(25-11-15-39-16-12-25)19-29(35(31)43)23-41-33-9-7-8-10-34(33)42-24-30-20-28(26-13-17-40-18-14-26)22-32(36(30)44)38(4,5)6;2*1-4(2)3-5;;/h2*11-24,33-34,43-44H,7-10H2,1-6H3;2*3H,1-2H3;;/q;;;;2*+2/p-4/b2*41-23+,42-24+;;;;/t2*33-,34-;;;;/m00..../s1
InChIKeyYQDZYRIAYUMZJY-VRXJPQKXSA-J
MW1437.14 g/mol
LogP14.21
Rot. Bonds14

About bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))

bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+)) (PubChem CID 139135506) has the molecular formula C82H98N10Ni2O6 and a molecular weight of 1437.14 g/mol. Its IUPAC name is bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+)).

Molecular Properties

Compound Namebis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))
PubChem CID139135506
Molecular FormulaC82H98N10Ni2O6
Molecular Weight1437.14 g/mol
Exact Mass1434.64
IUPAC Namebis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))
SMILESCC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].CC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].CN(C)C=O.CN(C)C=O.[Ni+2].[Ni+2]
InChIInChI=1S/2C38H44N4O2.2C3H7NO.2Ni/c2*1-37(2,3)31-21-27(25-11-15-39-16-12-25)19-29(35(31)43)23-41-33-9-7-8-10-34(33)42-24-30-20-28(26-13-17-40-18-14-26)22-32(36(30)44)38(4,5)6;2*1-4(2)3-5;;/h2*11-24,33-34,43-44H,7-10H2,1-6H3;2*3H,1-2H3;;/q;;;;2*+2/p-4/b2*41-23+,42-24+;;;;/t2*33-,34-;;;;/m00..../s1
InChIKeyYQDZYRIAYUMZJY-VRXJPQKXSA-J
XLogP14.21
TPSA233.86 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.14
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

Tetrakis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);hexane;octakis(propan-2-olate);tetrakis(titanium(4+))
CID 139039283
Bis[mu-N'-(adamantan-1-ylcarbonyl)-2-oxidobenzohydrazidato(3-)]tetrapyridinetrinickel(II) dimethylformamide monosolvate monohydrate
CID 139083691
dizinc;acetonitrile;bis(2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]phenyl]iminomethyl]phenolate);bis(3-[(2R)-1-methylpyrrolidin-2-yl]pyridine)
CID 139127793
Tetrakis(2,6-ditert-butylphenolate);bis(iron(2+));tetrakis(pyridine)
CID 139135847
Cobalt(2+);2,4-ditert-butyl-6-[6-[6-(3,5-ditert-butyl-2-oxidophenyl)-2-pyridinyl]-2-pyridinyl]phenolate;pyridine
CID 139162088
Bis(2,4-ditert-butyl-6-[[(3,5-ditert-butyl-2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenolate);tungsten;tetrasulfide
CID 139166365
2,4-Ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
CID 139167926
tBu-Ni-tBu-Ni-Bip
CID 139168364
NiDPhP
CID 139170299
Dizinc;bis(2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]-4,6-ditert-butylphenolate);bis(bis(trimethylsilyl)azanide)
CID 139175742
2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate;nickel(2+)
CID 139189754
Dizinc;4-[[4-oxido-3-[(2-oxidophenyl)iminomethyl]phenyl]methyl]-2-[(2-oxidophenyl)iminomethyl]phenolate;pentakis(pyridine);hydrate
CID 139200413

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))?
The IUPAC name of bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+)) (CID 139135506) is bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+)).
What is the SMILES notation for bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))?
The canonical SMILES for bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+)) is CC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].CC(C)(C)c1cc(-c2ccncc2)cc(/C=N/[C@H]2CCCC[C@@H]2/N=C/c2cc(-c3ccncc3)cc(C(C)(C)C)c2[O-])c1[O-].CN(C)C=O.CN(C)C=O.[Ni+2].[Ni+2].
What is the InChIKey of bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))?
The InChIKey is YQDZYRIAYUMZJY-VRXJPQKXSA-J. The full InChI is InChI=1S/2C38H44N4O2.2C3H7NO.2Ni/c2*1-37(2,3)31-21-27(25-11-15-39-16-12-25)19-29(35(31)43)23-41-33-9-7-8-10-34(33)42-24-30-20-28(26-13-17-40-18-14-26)22-32(36(30)44)38(4,5)6;2*1-4(2)3-5;;/h2*11-24,33-34,43-44H,7-10H2,1-6H3;2*3H,1-2H3;;/q;;;;2*+2/p-4/b2*41-23+,42-24+;;;;/t2*33-,34-;;;;/m00..../s1.
What are the key properties of bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+))?
bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+)) has a molecular weight of 1437.14 g/mol, XLogP of 14.21, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-6-[[(1S,2S)-2-[(3-tert-butyl-2-oxido-5-pyridin-4-ylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-pyridin-4-ylphenolate);bis(N,N-dimethylformamide);bis(nickel(2+)) is sourced from PubChem (CID 139135506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).