cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate

C39H58CoN2O6 — CID 160926694

IUPACcobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)CCc1cc(/C=N/C2CCC(/N=C/c3cc(CCC(C)C)cc(C(C)C)c3O)C2)c(O)c(C(C)C)c1.[Co+2]
InChIInChI=1S/C35H52N2O2.2C2H4O2.Co/c1-22(2)9-11-26-15-28(34(38)32(17-26)24(5)6)20-36-30-13-14-31(19-30)37-21-29-16-27(12-10-23(3)4)18-33(25(7)8)35(29)39;2*1-2(3)4;/h15-18,20-25,30-31,38-39H,9-14,19H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b36-20+,37-21+;;;
InChIKeySSSUJEBGNIQBNP-ZIHXVSTNSA-L
MW709.83 g/mol
LogP6.49
Rot. Bonds12

About cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate

cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate (PubChem CID 160926694) has the molecular formula C39H58CoN2O6 and a molecular weight of 709.83 g/mol. Its IUPAC name is cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate.

Molecular Properties

Compound Namecobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate
PubChem CID160926694
Molecular FormulaC39H58CoN2O6
Molecular Weight709.83 g/mol
Exact Mass709.36
IUPAC Namecobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(C)CCc1cc(/C=N/C2CCC(/N=C/c3cc(CCC(C)C)cc(C(C)C)c3O)C2)c(O)c(C(C)C)c1.[Co+2]
InChIInChI=1S/C35H52N2O2.2C2H4O2.Co/c1-22(2)9-11-26-15-28(34(38)32(17-26)24(5)6)20-36-30-13-14-31(19-30)37-21-29-16-27(12-10-23(3)4)18-33(25(7)8)35(29)39;2*1-2(3)4;/h15-18,20-25,30-31,38-39H,9-14,19H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b36-20+,37-21+;;;
InChIKeySSSUJEBGNIQBNP-ZIHXVSTNSA-L
XLogP6.49
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.83
LogP ≤ 56.49
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

(R,R)-(-)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediamine
CID 2733339
(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
(S,S)-(+)-N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-cyclohexanediaminocobalt(II)
CID 135572263
(1S,2S)-(+)-1,2-Cyclohexanediamino-N,N'-bis(3,5-DI-T-butylsalicylidene)cobalt(II)
CID 135450875
(R,R)-(-)-N,N-Bis(3,5-DI-Tert-Butylsalicylidene)-1,2-Cyclohexanediamine
CID 3385181
2,4-ditert-butyl-6-[[(2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 135509879
Salan
CID 135511714
2,4-Di-tert-butyl-6-[(cyclohexylamino)methylidene]cyclohexa-2,4-dien-1-one
CID 136088525
(SP-5-13)-(ACETATO-KappaO)[[2,2'-[(1S,2S)-1,2-CYCLOHEXANEDIYLBIS[(NITRILO-KappaN)METHYLIDYNE]]BIS[4,6-BIS(1,1-DIMETHYLETHYL)PHENOLATO-KappaO]](2-)]COBALT
CID 136101773
acetic acid;cobalt;2,4-ditert-butyl-6-[[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]cyclohexyl]iminomethyl]phenol
CID 136212115
2,4-Ditert-butyl-6-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 136331589

Frequently Asked Questions

What is the IUPAC name of cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate?
The IUPAC name of cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate (CID 160926694) is cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate.
What is the SMILES notation for cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate?
The canonical SMILES for cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate is CC(=O)[O-].CC(=O)[O-].CC(C)CCc1cc(/C=N/C2CCC(/N=C/c3cc(CCC(C)C)cc(C(C)C)c3O)C2)c(O)c(C(C)C)c1.[Co+2].
What is the InChIKey of cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate?
The InChIKey is SSSUJEBGNIQBNP-ZIHXVSTNSA-L. The full InChI is InChI=1S/C35H52N2O2.2C2H4O2.Co/c1-22(2)9-11-26-15-28(34(38)32(17-26)24(5)6)20-36-30-13-14-31(19-30)37-21-29-16-27(12-10-23(3)4)18-33(25(7)8)35(29)39;2*1-2(3)4;/h15-18,20-25,30-31,38-39H,9-14,19H2,1-8H3;2*1H3,(H,3,4);/q;;;+2/p-2/b36-20+,37-21+;;;.
What are the key properties of cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate?
cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate has a molecular weight of 709.83 g/mol, XLogP of 6.49, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-[[3-[[2-hydroxy-5-(3-methylbutyl)-3-propan-2-ylphenyl]methylideneamino]cyclopentyl]iminomethyl]-4-(3-methylbutyl)-6-propan-2-ylphenol;diacetate is sourced from PubChem (CID 160926694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).