2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane

C36H54AlCl3N2O2 — CID 135572258

IUPAC2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane
SMILESCC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl[Al](Cl)Cl
InChIInChI=1S/C36H54N2O2.Al.3ClH/c1-33(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;;;;/h17-22,29-30,39-40H,13-16H2,1-12H3;;3*1H/q;+3;;;/p-3/b37-21-,38-22+;;;;/t29-,30-;;;;/m1..../s1
InChIKeyLLAWSRITXLDNBP-FJFQTPRVSA-K
MW680.18 g/mol
LogP10.82
Rot. Bonds4

About 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane

2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane (PubChem CID 135572258) has the molecular formula C36H54AlCl3N2O2 and a molecular weight of 680.18 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane
PubChem CID135572258
Molecular FormulaC36H54AlCl3N2O2
Molecular Weight680.18 g/mol
Exact Mass678.31
IUPAC Name2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane
SMILESCC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.Cl[Al](Cl)Cl
InChIInChI=1S/C36H54N2O2.Al.3ClH/c1-33(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;;;;/h17-22,29-30,39-40H,13-16H2,1-12H3;;3*1H/q;+3;;;/p-3/b37-21-,38-22+;;;;/t29-,30-;;;;/m1..../s1
InChIKeyLLAWSRITXLDNBP-FJFQTPRVSA-K
XLogP10.82
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.18
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane?
The IUPAC name of 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane (CID 135572258) is 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane.
What is the SMILES notation for 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane?
The canonical SMILES for 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane 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)c2O)c(O)c(C(C)(C)C)c1.Cl[Al](Cl)Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane?
The InChIKey is LLAWSRITXLDNBP-FJFQTPRVSA-K. The full InChI is InChI=1S/C36H54N2O2.Al.3ClH/c1-33(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;;;;/h17-22,29-30,39-40H,13-16H2,1-12H3;;3*1H/q;+3;;;/p-3/b37-21-,38-22+;;;;/t29-,30-;;;;/m1..../s1.
What are the key properties of 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane?
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane has a molecular weight of 680.18 g/mol, XLogP of 10.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;trichloroalumane is sourced from PubChem (CID 135572258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).