4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate

C52H67CoN2O8 — CID 173159985

IUPAC4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1.[Co+3]
InChIInChI=1S/C46H58N2O2.3C2H4O2.Co/c1-43(2,3)35-25-31(41(49)37(27-35)45(7,8)33-19-13-11-14-20-33)29-47-39-23-17-18-24-40(39)48-30-32-26-36(44(4,5)6)28-38(42(32)50)46(9,10)34-21-15-12-16-22-34;3*1-2(3)4;/h11-16,19-22,25-30,39-40,49-50H,17-18,23-24H2,1-10H3;3*1H3,(H,3,4);/q;;;;+3/p-3/b47-29+,48-30+;;;;/t39-,40-;;;;/m1..../s1
InChIKeyWOIIQSZKINSXMW-HRIZSOQWSA-K
MW907.05 g/mol
LogP7.46
Rot. Bonds8

About 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate

4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate (PubChem CID 173159985) has the molecular formula C52H67CoN2O8 and a molecular weight of 907.05 g/mol. Its IUPAC name is 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate.

Molecular Properties

Compound Name4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
PubChem CID173159985
Molecular FormulaC52H67CoN2O8
Molecular Weight907.05 g/mol
Exact Mass906.42
IUPAC Name4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1.[Co+3]
InChIInChI=1S/C46H58N2O2.3C2H4O2.Co/c1-43(2,3)35-25-31(41(49)37(27-35)45(7,8)33-19-13-11-14-20-33)29-47-39-23-17-18-24-40(39)48-30-32-26-36(44(4,5)6)28-38(42(32)50)46(9,10)34-21-15-12-16-22-34;3*1-2(3)4;/h11-16,19-22,25-30,39-40,49-50H,17-18,23-24H2,1-10H3;3*1H3,(H,3,4);/q;;;;+3/p-3/b47-29+,48-30+;;;;/t39-,40-;;;;/m1..../s1
InChIKeyWOIIQSZKINSXMW-HRIZSOQWSA-K
XLogP7.46
TPSA185.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.05
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate?
The IUPAC name of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate (CID 173159985) is 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate.
What is the SMILES notation for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate?
The canonical SMILES for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc(C(C)(C)c3ccccc3)c2O)c(O)c(C(C)(C)c2ccccc2)c1.[Co+3].
What is the InChIKey of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate?
The InChIKey is WOIIQSZKINSXMW-HRIZSOQWSA-K. The full InChI is InChI=1S/C46H58N2O2.3C2H4O2.Co/c1-43(2,3)35-25-31(41(49)37(27-35)45(7,8)33-19-13-11-14-20-33)29-47-39-23-17-18-24-40(39)48-30-32-26-36(44(4,5)6)28-38(42(32)50)46(9,10)34-21-15-12-16-22-34;3*1-2(3)4;/h11-16,19-22,25-30,39-40,49-50H,17-18,23-24H2,1-10H3;3*1H3,(H,3,4);/q;;;;+3/p-3/b47-29+,48-30+;;;;/t39-,40-;;;;/m1..../s1.
What are the key properties of 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate?
4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate has a molecular weight of 907.05 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[[(1R,2R)-2-[[5-tert-butyl-2-hydroxy-3-(2-phenylpropan-2-yl)phenyl]methylideneamino]cyclohexyl]iminomethyl]-6-(2-phenylpropan-2-yl)phenol;cobalt(3+);triacetate is sourced from PubChem (CID 173159985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).