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+))

C42H64N2O7Ti2 — CID 139177586

IUPAC2-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+))
SMILESCC(C)[O-].CC(C)[O-].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.[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C18H26NO2.2C3H7O.O.2Ti/c2*1-12-9-13(17(21)14(10-12)18(2,3)4)11-19-15-7-5-6-8-16(15)20;2*1-3(2)4;;;/h2*9-11,15-16,21H,5-8H2,1-4H3;2*3H,1-2H3;;;/q4*-1;-2;2*+4/p-2/b19-11+;;;;;;/t2*15-,16-;;;;;/m10...../s1
InChIKeyBTBNIZXIPHXZKE-UZUDTRKZSA-L
MW804.71 g/mol
LogP4.30
Rot. Bonds4

About 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+))

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+)) (PubChem CID 139177586) has the molecular formula C42H64N2O7Ti2 and a molecular weight of 804.71 g/mol. Its IUPAC name is 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+)).

Molecular Properties

Compound Name2-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+))
PubChem CID139177586
Molecular FormulaC42H64N2O7Ti2
Molecular Weight804.71 g/mol
Exact Mass804.37
IUPAC Name2-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+))
SMILESCC(C)[O-].CC(C)[O-].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.[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C18H26NO2.2C3H7O.O.2Ti/c2*1-12-9-13(17(21)14(10-12)18(2,3)4)11-19-15-7-5-6-8-16(15)20;2*1-3(2)4;;;/h2*9-11,15-16,21H,5-8H2,1-4H3;2*3H,1-2H3;;;/q4*-1;-2;2*+4/p-2/b19-11+;;;;;;/t2*15-,16-;;;;;/m10...../s1
InChIKeyBTBNIZXIPHXZKE-UZUDTRKZSA-L
XLogP4.30
TPSA191.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500804.71
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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+)) with MolForge

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Related Compounds

bis(2-tert-butyl-4-methyl-6-[[(1R,2R)-2-oxidocyclohexyl]iminomethyl]phenolate);titanium(4+)
CID 139177591
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-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-tert-butyl-6-[[4-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]oxolan-3-yl]iminomethyl]-4-methylphenol
CID 142650758
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
2-tert-butyl-6-[[(1R,2R)-2-[(3-tert-butyl-2-hydroxy-5-propan-2-ylsulfanylphenyl)methylideneamino]cyclohexyl]iminomethyl]-4-propan-2-ylsulfanylphenol
CID 136672045
calcium bis(2,6-ditert-butyl-4-methylphenolate)
CID 162348693

Frequently Asked Questions

What is the IUPAC name of 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+))?
The IUPAC name of 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) is 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+)).
What is the SMILES notation for 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+))?
The canonical SMILES for 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+)) is CC(C)[O-].CC(C)[O-].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.[O-2].[Ti+4].[Ti+4].
What is the InChIKey of 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+))?
The InChIKey is BTBNIZXIPHXZKE-UZUDTRKZSA-L. The full InChI is InChI=1S/2C18H26NO2.2C3H7O.O.2Ti/c2*1-12-9-13(17(21)14(10-12)18(2,3)4)11-19-15-7-5-6-8-16(15)20;2*1-3(2)4;;;/h2*9-11,15-16,21H,5-8H2,1-4H3;2*3H,1-2H3;;;/q4*-1;-2;2*+4/p-2/b19-11+;;;;;;/t2*15-,16-;;;;;/m10...../s1.
What are the key properties of 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+))?
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+)) has a molecular weight of 804.71 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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+)) is sourced from PubChem (CID 139177586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).