bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene

C53H52N2NiO6S2 — CID 139147094

IUPACbis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene
SMILESCC(C)(C)c1cccc(/C=N/c2ccccc2S(=O)(=O)c2ccccc2)c1[O-].CC(C)(C)c1cccc(/C=N/c2ccccc2S(=O)(=O)c2ccccc2)c1[O-].Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C23H23NO3S.C7H8.Ni/c2*1-23(2,3)19-13-9-10-17(22(19)25)16-24-20-14-7-8-15-21(20)28(26,27)18-11-5-4-6-12-18;1-7-5-3-2-4-6-7;/h2*4-16,25H,1-3H3;2-6H,1H3;/q;;;+2/p-2/b2*24-16+;;
InChIKeyBTENBRXSJXUDKB-RVSODYITSA-L
MW935.83 g/mol
LogP11.27
Rot. Bonds8

About bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene

bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene (PubChem CID 139147094) has the molecular formula C53H52N2NiO6S2 and a molecular weight of 935.83 g/mol. Its IUPAC name is bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene.

Molecular Properties

Compound Namebis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene
PubChem CID139147094
Molecular FormulaC53H52N2NiO6S2
Molecular Weight935.83 g/mol
Exact Mass934.26
IUPAC Namebis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene
SMILESCC(C)(C)c1cccc(/C=N/c2ccccc2S(=O)(=O)c2ccccc2)c1[O-].CC(C)(C)c1cccc(/C=N/c2ccccc2S(=O)(=O)c2ccccc2)c1[O-].Cc1ccccc1.[Ni+2]
InChIInChI=1S/2C23H23NO3S.C7H8.Ni/c2*1-23(2,3)19-13-9-10-17(22(19)25)16-24-20-14-7-8-15-21(20)28(26,27)18-11-5-4-6-12-18;1-7-5-3-2-4-6-7;/h2*4-16,25H,1-3H3;2-6H,1H3;/q;;;+2/p-2/b2*24-16+;;
InChIKeyBTENBRXSJXUDKB-RVSODYITSA-L
XLogP11.27
TPSA139.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.83
LogP ≤ 511.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
1-(benzenesulfonyl)-2-nitrosobenzene
CID 24977548
1-(3-tert-butyl-2-methylphenyl)-N-(2-methylphenyl)methanimine
CID 59926441
1-(benzenesulfonyl)-2-tert-butyl-4-methylbenzene
CID 69140241
2-(benzenesulfonyl)benzaldehyde
CID 640916
2-tert-butyl-6-[[2-[2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]phenol
CID 140501402
[2-[(2,3-dimethylphenyl)iminomethyl]phenyl] benzenesulfonate
CID 126218820
2-tert-butylphenol;toluene
CID 175493501
2,4-ditert-butyl-6-[(2-methylphenyl)iminomethyl]phenol;ethane;toluene
CID 143795526
benzene;octakis(2,6-ditert-butylphenolate);tetrakis(uranium(2+))
CID 139040418
3-(benzenesulfonyl)-2-fluorobenzaldehyde
CID 87604075
2-(4-methylphenyl)sulfonylbenzoic acid
CID 71025633

Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene?
The IUPAC name of bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene (CID 139147094) is bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene.
What is the SMILES notation for bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene?
The canonical SMILES for bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene is CC(C)(C)c1cccc(/C=N/c2ccccc2S(=O)(=O)c2ccccc2)c1[O-].CC(C)(C)c1cccc(/C=N/c2ccccc2S(=O)(=O)c2ccccc2)c1[O-].Cc1ccccc1.[Ni+2].
What is the InChIKey of bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene?
The InChIKey is BTENBRXSJXUDKB-RVSODYITSA-L. The full InChI is InChI=1S/2C23H23NO3S.C7H8.Ni/c2*1-23(2,3)19-13-9-10-17(22(19)25)16-24-20-14-7-8-15-21(20)28(26,27)18-11-5-4-6-12-18;1-7-5-3-2-4-6-7;/h2*4-16,25H,1-3H3;2-6H,1H3;/q;;;+2/p-2/b2*24-16+;;.
What are the key properties of bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene?
bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene has a molecular weight of 935.83 g/mol, XLogP of 11.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[2-(benzenesulfonyl)phenyl]iminomethyl]-6-tert-butylphenolate);nickel(2+);toluene is sourced from PubChem (CID 139147094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).