cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate

C69H77CoFe3N9O9 — CID 162275151

IUPACcobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate
SMILESCN(CCC/N=C\c1ccccc1O)CCC/N=C/c1ccccc1O.O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.[Co].[Fe].[Fe].[Fe]
InChIInChI=1S/C21H27N3O2.3C16H16N2O2.Co.3Fe.H2O/c1-24(14-6-12-22-16-18-8-2-4-10-20(18)25)15-7-13-23-17-19-9-3-5-11-21(19)26;3*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;;;;/h2-5,8-11,16-17,25-26H,6-7,12-15H2,1H3;3*1-8,11-12,19-20H,9-10H2;;;;;1H2/b22-16-,23-17+;3*17-11+,18-12+;;;;;
InChIKeyBTESGLCRMVGHBU-QRNCZTCRSA-N
MW1402.90 g/mol
LogP10.42
Rot. Bonds25

About cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate

cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate (PubChem CID 162275151) has the molecular formula C69H77CoFe3N9O9 and a molecular weight of 1402.90 g/mol. Its IUPAC name is cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate.

Molecular Properties

Compound Namecobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate
PubChem CID162275151
Molecular FormulaC69H77CoFe3N9O9
Molecular Weight1402.90 g/mol
Exact Mass1402.32
IUPAC Namecobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate
SMILESCN(CCC/N=C\c1ccccc1O)CCC/N=C/c1ccccc1O.O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.[Co].[Fe].[Fe].[Fe]
InChIInChI=1S/C21H27N3O2.3C16H16N2O2.Co.3Fe.H2O/c1-24(14-6-12-22-16-18-8-2-4-10-20(18)25)15-7-13-23-17-19-9-3-5-11-21(19)26;3*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;;;;/h2-5,8-11,16-17,25-26H,6-7,12-15H2,1H3;3*1-8,11-12,19-20H,9-10H2;;;;;1H2/b22-16-,23-17+;3*17-11+,18-12+;;;;;
InChIKeyBTESGLCRMVGHBU-QRNCZTCRSA-N
XLogP10.42
TPSA295.46 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001402.90
LogP ≤ 510.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;hydrate
CID 135442959
bis(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);iron;methanol
CID 135440481
dihydroxy(oxo)azanium;3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propylazanide;nickel(2+)
CID 135472010
sodium;cobalt;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135544422
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;yttrium
CID 136641033
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
gold;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 136506148
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;oxovanadium(2+)
CID 158910145
2,6-bis[3-(dimethylamino)propyliminomethyl]phenol
CID 136704302
dichlorotitanium;2-[3-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 135852922
2-(3-methylselanylpropyliminomethyl)phenol
CID 136817271
5-(dimethylamino)-2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
CID 135581379

Frequently Asked Questions

What is the IUPAC name of cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate?
The IUPAC name of cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate (CID 162275151) is cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate.
What is the SMILES notation for cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate?
The canonical SMILES for cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate is CN(CCC/N=C\c1ccccc1O)CCC/N=C/c1ccccc1O.O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.Oc1ccccc1/C=N/CC/N=C/c1ccccc1O.[Co].[Fe].[Fe].[Fe].
What is the InChIKey of cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate?
The InChIKey is BTESGLCRMVGHBU-QRNCZTCRSA-N. The full InChI is InChI=1S/C21H27N3O2.3C16H16N2O2.Co.3Fe.H2O/c1-24(14-6-12-22-16-18-8-2-4-10-20(18)25)15-7-13-23-17-19-9-3-5-11-21(19)26;3*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;;;;;/h2-5,8-11,16-17,25-26H,6-7,12-15H2,1H3;3*1-8,11-12,19-20H,9-10H2;;;;;1H2/b22-16-,23-17+;3*17-11+,18-12+;;;;;.
What are the key properties of cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate?
cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate has a molecular weight of 1402.90 g/mol, XLogP of 10.42, 25 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for cobalt;tris(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);2-[3-[3-[(2-hydroxyphenyl)methylideneamino]propyl-methylamino]propyliminomethyl]phenol;iron;hydrate is sourced from PubChem (CID 162275151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).