2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate

C33H46CoN2O6 — CID 158300615

IUPAC2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N/C2CCC(/N=C/c3cc(C)cc(C(C)(C)C)c3O)C2)c(O)c(C(C)(C)C)c1.[Co+2]
InChIInChI=1S/C29H40N2O2.2C2H4O2.Co/c1-18-11-20(26(32)24(13-18)28(3,4)5)16-30-22-9-10-23(15-22)31-17-21-12-19(2)14-25(27(21)33)29(6,7)8;2*1-2(3)4;/h11-14,16-17,22-23,32-33H,9-10,15H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-16+,31-17+;;;
InChIKeyGMLLOVLRRIYNBM-KIGWFOECSA-L
MW625.67 g/mol
LogP4.28
Rot. Bonds4

About 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate

2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate (PubChem CID 158300615) has the molecular formula C33H46CoN2O6 and a molecular weight of 625.67 g/mol. Its IUPAC name is 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate.

Molecular Properties

Compound Name2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate
PubChem CID158300615
Molecular FormulaC33H46CoN2O6
Molecular Weight625.67 g/mol
Exact Mass625.27
IUPAC Name2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N/C2CCC(/N=C/c3cc(C)cc(C(C)(C)C)c3O)C2)c(O)c(C(C)(C)C)c1.[Co+2]
InChIInChI=1S/C29H40N2O2.2C2H4O2.Co/c1-18-11-20(26(32)24(13-18)28(3,4)5)16-30-22-9-10-23(15-22)31-17-21-12-19(2)14-25(27(21)33)29(6,7)8;2*1-2(3)4;/h11-14,16-17,22-23,32-33H,9-10,15H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-16+,31-17+;;;
InChIKeyGMLLOVLRRIYNBM-KIGWFOECSA-L
XLogP4.28
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.67
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol;manganese;chloride
CID 136882207
2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenolate;manganese;hydrochloride
CID 176450531
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 2733339
6,6'-((Ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))bis(2,4-di-tert-butylphenol)
CID 1897040
(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135407637
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 135415899
Phenol, 2,2'-[(1R,2R)-1,2-cyclohexanediylbis[(E)-nitrilomethylidyne]]bis[6-(1,1-dimethylethyl)-4-(heptadecafluorooctyl)-
CID 138394640
(1R,2R)-(-)-[1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butylsalicylidene)]chromium(III) chloride
CID 135572260
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135572263
(S,S)-(N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine)manganese(III) chloride
CID 135742506
6,6'-((1E,1'E)-((2,3-Dimethylbutane-2,3-diyl)bis(azanylylidene))bis(methanylylidene))bis(2,4-di-tert-butylphenol)
CID 135404188
(R,R)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminoaluminum chloride
CID 135572258

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate?
The IUPAC name of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate (CID 158300615) is 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate.
What is the SMILES notation for 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate?
The canonical SMILES for 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate is CC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N/C2CCC(/N=C/c3cc(C)cc(C(C)(C)C)c3O)C2)c(O)c(C(C)(C)C)c1.[Co+2].
What is the InChIKey of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate?
The InChIKey is GMLLOVLRRIYNBM-KIGWFOECSA-L. The full InChI is InChI=1S/C29H40N2O2.2C2H4O2.Co/c1-18-11-20(26(32)24(13-18)28(3,4)5)16-30-22-9-10-23(15-22)31-17-21-12-19(2)14-25(27(21)33)29(6,7)8;2*1-2(3)4;/h11-14,16-17,22-23,32-33H,9-10,15H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b30-16+,31-17+;;;.
What are the key properties of 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate?
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate has a molecular weight of 625.67 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]cyclopentyl]iminomethyl]-4-methylphenol;cobalt(2+);diacetate is sourced from PubChem (CID 158300615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).