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+))

C72H104N4O6Ti2 — CID 11615085

IUPACbis(2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);bis(oxygen(2-));bis(titanium(4+))
SMILESCC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C36H54N2O2.2O.2Ti/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;;;/h2*17-22,29-30,39-40H,13-16H2,1-12H3;;;;/q;;2*-2;2*+4/p-4/b2*37-21-,38-22+;;;;/t2*29-,30-;;;;/m11..../s1
InChIKeyZMWQMHXZCYYPHV-HVYYCXMZSA-J
MW1217.38 g/mol
LogP15.50
Rot. Bonds8

About 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+))

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+)) (PubChem CID 11615085) has the molecular formula C72H104N4O6Ti2 and a molecular weight of 1217.38 g/mol. Its IUPAC name is 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+)).

Molecular Properties

Compound Namebis(2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);bis(oxygen(2-));bis(titanium(4+))
PubChem CID11615085
Molecular FormulaC72H104N4O6Ti2
Molecular Weight1217.38 g/mol
Exact Mass1216.69
IUPAC Namebis(2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-oxidophenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate);bis(oxygen(2-));bis(titanium(4+))
SMILESCC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[O-2].[Ti+4].[Ti+4]
InChIInChI=1S/2C36H54N2O2.2O.2Ti/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;;;/h2*17-22,29-30,39-40H,13-16H2,1-12H3;;;;/q;;2*-2;2*+4/p-4/b2*37-21-,38-22+;;;;/t2*29-,30-;;;;/m11..../s1
InChIKeyZMWQMHXZCYYPHV-HVYYCXMZSA-J
XLogP15.50
TPSA198.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001217.38
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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+))?
The IUPAC name of 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) is 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+)).
What is the SMILES notation for 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+))?
The canonical SMILES for 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+)) is CC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.CC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])c([O-])c(C(C)(C)C)c1.[O-2].[O-2].[Ti+4].[Ti+4].
What is the InChIKey of 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+))?
The InChIKey is ZMWQMHXZCYYPHV-HVYYCXMZSA-J. The full InChI is InChI=1S/2C36H54N2O2.2O.2Ti/c2*1-33(2,3)25-17-23(31(39)27(19-25)35(7,8)9)21-37-29-15-13-14-16-30(29)38-22-24-18-26(34(4,5)6)20-28(32(24)40)36(10,11)12;;;;/h2*17-22,29-30,39-40H,13-16H2,1-12H3;;;;/q;;2*-2;2*+4/p-4/b2*37-21-,38-22+;;;;/t2*29-,30-;;;;/m11..../s1.
What are the key properties of 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+))?
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+)) has a molecular weight of 1217.38 g/mol, XLogP of 15.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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+)) is sourced from PubChem (CID 11615085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).