bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)

C36H50N2O4Ti — CID 139177591

IUPACbis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)
SMILESCc1cc(/C=N/[C@@H]2CCCC[C@H]2[O-])c([O-])c(C(C)(C)C)c1.Cc1cc(/C=N/[C@@H]2CCCC[C@H]2[O-])c([O-])c(C(C)(C)C)c1.[Ti+4]
InChIInChI=1S/2C18H26NO2.Ti/c2*1-12-9-13(17(21)14(10-12)18(2,3)4)11-19-15-7-5-6-8-16(15)20;/h2*9-11,15-16,21H,5-8H2,1-4H3;/q2*-1;+4/p-2/b2*19-11+;/t2*15-,16-;/m11./s1
InChIKeyLFLXGAOMUYGXMA-HMMATJFCSA-L
MW622.67 g/mol
LogP4.91
Rot. Bonds4

About bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)

bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+) (PubChem CID 139177591) has the molecular formula C36H50N2O4Ti and a molecular weight of 622.67 g/mol. Its IUPAC name is bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+).

Molecular Properties

Compound Namebis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)
PubChem CID139177591
Molecular FormulaC36H50N2O4Ti
Molecular Weight622.67 g/mol
Exact Mass622.33
IUPAC Namebis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)
SMILESCc1cc(/C=N/[C@@H]2CCCC[C@H]2[O-])c([O-])c(C(C)(C)C)c1.Cc1cc(/C=N/[C@@H]2CCCC[C@H]2[O-])c([O-])c(C(C)(C)C)c1.[Ti+4]
InChIInChI=1S/2C18H26NO2.Ti/c2*1-12-9-13(17(21)14(10-12)18(2,3)4)11-19-15-7-5-6-8-16(15)20;/h2*9-11,15-16,21H,5-8H2,1-4H3;/q2*-1;+4/p-2/b2*19-11+;/t2*15-,16-;/m11./s1
InChIKeyLFLXGAOMUYGXMA-HMMATJFCSA-L
XLogP4.91
TPSA116.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.67
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-methyl-6-[[(1S,2S)-2-oxidocyclohexyl]iminomethyl]phenolate;2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate;oxygen(2-);bis(propan-2-olate);bis(titanium(4+))
CID 139177586
bis(2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);bis(oxygen(2-));bis(titanium(4+))
CID 11615085
4-bromo-2-[[(2R)-2-[(5-bromo-3-tert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-tert-butylphenolate;platinum(2+)
CID 139196538
cobalt(3+);2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;4-methylbenzenesulfonate
CID 11975136
2-tert-butyl-6-[[(1S,2S)-2-hydroxycyclohexyl]iminomethyl]-4-methylphenol
CID 139177588
2-tert-butyl-6-[(2-hydroxycyclohexyl)iminomethyl]-4-methylphenol
CID 137246755
4-tert-butyl-2-[[(1S,2S)-2-[(5-tert-butyl-3-methyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-6-methylphenolate;cobalt(3+);chloride
CID 171703453
2-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol
CID 142650758
2-tert-butyl-4-[[3-tert-butyl-5-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]-4-oxidophenyl]methyl]-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;ethyl sulfate;bis(oxygen(2-));bis(vanadium)
CID 11851190
2-(4-tert-butyl-2,6-dimethylphenyl)-6-[[(1S,2S)-2-[[3-(4-tert-butyl-2,6-dimethylphenyl)-2-hydroxy-5-methylphenyl]methylideneamino]cyclohexyl]iminomethyl]-4-methylphenol
CID 136693668
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese(3+)
CID 137305952

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)?
The IUPAC name of bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+) (CID 139177591) is bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+).
What is the SMILES notation for bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)?
The canonical SMILES for bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+) is Cc1cc(/C=N/[C@@H]2CCCC[C@H]2[O-])c([O-])c(C(C)(C)C)c1.Cc1cc(/C=N/[C@@H]2CCCC[C@H]2[O-])c([O-])c(C(C)(C)C)c1.[Ti+4].
What is the InChIKey of bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)?
The InChIKey is LFLXGAOMUYGXMA-HMMATJFCSA-L. The full InChI is InChI=1S/2C18H26NO2.Ti/c2*1-12-9-13(17(21)14(10-12)18(2,3)4)11-19-15-7-5-6-8-16(15)20;/h2*9-11,15-16,21H,5-8H2,1-4H3;/q2*-1;+4/p-2/b2*19-11+;/t2*15-,16-;/m11./s1.
What are the key properties of bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)?
bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+) has a molecular weight of 622.67 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+) is sourced from PubChem (CID 139177591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).