bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)

C84H82MnN8Ni4O16 — CID 139142090

IUPACbis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)
SMILESCO.CO.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Mn+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-]
InChIInChI=1S/4C17H18N2O2.2C7H6O3.2CH4O.Mn.4Ni/c4*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2;;;;;/h4*1-4,6-9,12-13,20-21H,5,10-11H2;2*1-4,8H,(H,9,10);2*2H,1H3;;;;;/q;;;;;;;;5*+2/p-10/b4*18-12+,19-13+;;;;;;;;;
InChIKeyFGECAHVWMOKNHD-WLZDEAQHSA-D
MW1749.33 g/mol
LogP5.76
Rot. Bonds26

About bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)

bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate) (PubChem CID 139142090) has the molecular formula C84H82MnN8Ni4O16 and a molecular weight of 1749.33 g/mol. Its IUPAC name is bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate).

Molecular Properties

Compound Namebis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)
PubChem CID139142090
Molecular FormulaC84H82MnN8Ni4O16
Molecular Weight1749.33 g/mol
Exact Mass1745.26
IUPAC Namebis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)
SMILESCO.CO.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Mn+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-]
InChIInChI=1S/4C17H18N2O2.2C7H6O3.2CH4O.Mn.4Ni/c4*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2;;;;;/h4*1-4,6-9,12-13,20-21H,5,10-11H2;2*1-4,8H,(H,9,10);2*2H,1H3;;;;;/q;;;;;;;;5*+2/p-10/b4*18-12+,19-13+;;;;;;;;;
InChIKeyFGECAHVWMOKNHD-WLZDEAQHSA-D
XLogP5.76
TPSA444.54 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds26
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001749.33
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

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Related Compounds

trizinc;bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);diacetate
CID 139058151
bis(N,N-dimethylformamide);bis(iron(3+));bis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate);dihydroxide
CID 139076139
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
sodium 2-(propyliminomethyl)phenolate
CID 102119842
2-[3-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol;oxochromium;perchlorate
CID 135501072
bis(2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol);iron;methanol
CID 135440481
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;manganese(2+)
CID 135568472
dichlorotitanium;2-[3-[(2-hydroxyphenyl)methylideneamino]propyliminomethyl]phenol
CID 135852922
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
bis(4-chloropyridine);cobalt(3+);methanol;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;perchlorate
CID 139080116

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)?
The IUPAC name of bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate) (CID 139142090) is bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate).
What is the SMILES notation for bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)?
The canonical SMILES for bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate) is CO.CO.O=C([O-])c1ccccc1O.O=C([O-])c1ccccc1O.[Mn+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CCC/N=C/c1ccccc1[O-].
What is the InChIKey of bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)?
The InChIKey is FGECAHVWMOKNHD-WLZDEAQHSA-D. The full InChI is InChI=1S/4C17H18N2O2.2C7H6O3.2CH4O.Mn.4Ni/c4*20-16-8-3-1-6-14(16)12-18-10-5-11-19-13-15-7-2-4-9-17(15)21;2*8-6-4-2-1-3-5(6)7(9)10;2*1-2;;;;;/h4*1-4,6-9,12-13,20-21H,5,10-11H2;2*1-4,8H,(H,9,10);2*2H,1H3;;;;;/q;;;;;;;;5*+2/p-10/b4*18-12+,19-13+;;;;;;;;;.
What are the key properties of bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate)?
bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate) has a molecular weight of 1749.33 g/mol, XLogP of 5.76, 26 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxybenzoate);manganese(2+);methanol;tetrakis(nickel(2+));tetrakis(2-[3-[(2-oxidophenyl)methylideneamino]propyliminomethyl]phenolate) is sourced from PubChem (CID 139142090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).