cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate

C36H40CoN2O6 — CID 157073156

IUPACcobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N\c2cccc3cccc(/N=C/c4cc(C)cc(C(C)C)c4O)c23)c(O)c(C(C)C)c1.[Co+2]
InChIInChI=1S/C32H34N2O2.2C2H4O2.Co/c1-19(2)26-15-21(5)13-24(31(26)35)17-33-28-11-7-9-23-10-8-12-29(30(23)28)34-18-25-14-22(6)16-27(20(3)4)32(25)36;2*1-2(3)4;/h7-20,35-36H,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b33-17-,34-18+;;;
InChIKeyACQXTULFPMQDCR-IQJZXIPYSA-L
MW655.66 g/mol
LogP6.13
Rot. Bonds6

About cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate

cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate (PubChem CID 157073156) has the molecular formula C36H40CoN2O6 and a molecular weight of 655.66 g/mol. Its IUPAC name is cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate.

Molecular Properties

Compound Namecobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate
PubChem CID157073156
Molecular FormulaC36H40CoN2O6
Molecular Weight655.66 g/mol
Exact Mass655.22
IUPAC Namecobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate
SMILESCC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N\c2cccc3cccc(/N=C/c4cc(C)cc(C(C)C)c4O)c23)c(O)c(C(C)C)c1.[Co+2]
InChIInChI=1S/C32H34N2O2.2C2H4O2.Co/c1-19(2)26-15-21(5)13-24(31(26)35)17-33-28-11-7-9-23-10-8-12-29(30(23)28)34-18-25-14-22(6)16-27(20(3)4)32(25)36;2*1-2(3)4;/h7-20,35-36H,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b33-17-,34-18+;;;
InChIKeyACQXTULFPMQDCR-IQJZXIPYSA-L
XLogP6.13
TPSA145.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.66
LogP ≤ 56.13
H-Bond Donors ≤ 52
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 cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate?
The IUPAC name of cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate (CID 157073156) is cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate.
What is the SMILES notation for cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate?
The canonical SMILES for cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate is CC(=O)[O-].CC(=O)[O-].Cc1cc(/C=N\c2cccc3cccc(/N=C/c4cc(C)cc(C(C)C)c4O)c23)c(O)c(C(C)C)c1.[Co+2].
What is the InChIKey of cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate?
The InChIKey is ACQXTULFPMQDCR-IQJZXIPYSA-L. The full InChI is InChI=1S/C32H34N2O2.2C2H4O2.Co/c1-19(2)26-15-21(5)13-24(31(26)35)17-33-28-11-7-9-23-10-8-12-29(30(23)28)34-18-25-14-22(6)16-27(20(3)4)32(25)36;2*1-2(3)4;/h7-20,35-36H,1-6H3;2*1H3,(H,3,4);/q;;;+2/p-2/b33-17-,34-18+;;;.
What are the key properties of cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate?
cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate has a molecular weight of 655.66 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt(2+);2-[[8-[(2-hydroxy-5-methyl-3-propan-2-ylphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-4-methyl-6-propan-2-ylphenol;diacetate is sourced from PubChem (CID 157073156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).