hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate

C96H100Cl2Mn6N12O40V4 — CID 139261434

IUPAChexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
SMILESO.O.O.O.O.O.O.O.O=[V](=O)[O-].O=[V](=O)[O-].O=[V](=O)[O-].O=[V](=O)[O-].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\CC/N=C/c1ccccc1[O-]
InChIInChI=1S/6C16H16N2O2.2ClHO4.6Mn.8H2O.12O.4V/c6*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-8,11-12,19-20H,9-10H2;2*(H,2,3,4,5);;;;;;;8*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;6*+3;;;;;;;;;;;;;;;;;4*-1;;;;/p-14/b5*17-11+,18-12+;17-11-,18-12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLFXDSTVKPAEISF-VFUJCSJBSA-A
MW2666.21 g/mol
LogP-13.61
Rot. Bonds30

About hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate

hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate (PubChem CID 139261434) has the molecular formula C96H100Cl2Mn6N12O40V4 and a molecular weight of 2666.21 g/mol. Its IUPAC name is hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate.

Molecular Properties

Compound Namehexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
PubChem CID139261434
Molecular FormulaC96H100Cl2Mn6N12O40V4
Molecular Weight2666.21 g/mol
Exact Mass2663.96
IUPAC Namehexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate
SMILESO.O.O.O.O.O.O.O.O=[V](=O)[O-].O=[V](=O)[O-].O=[V](=O)[O-].O=[V](=O)[O-].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\CC/N=C/c1ccccc1[O-]
InChIInChI=1S/6C16H16N2O2.2ClHO4.6Mn.8H2O.12O.4V/c6*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-8,11-12,19-20H,9-10H2;2*(H,2,3,4,5);;;;;;;8*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;6*+3;;;;;;;;;;;;;;;;;4*-1;;;;/p-14/b5*17-11+,18-12+;17-11-,18-12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyLFXDSTVKPAEISF-VFUJCSJBSA-A
XLogP-13.61
TPSA1090.32 Ų
H-Bond Donors
H-Bond Acceptors44
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002666.21
LogP ≤ 5-13.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1044

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

manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6711806
manganese(3+);2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;isothiocyanate
CID 139074438
chloroform;bis(nickel(2+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate)
CID 139067410
copper 2-[4-[(2-oxidophenyl)methylideneamino]butyliminomethyl]phenolate
CID 139055616
(4-fluorophenyl)-hydroxyphosphinate;bis(manganese(3+));bis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);perchlorate
CID 139140804
bis(4-chloropyridine);cobalt(3+);methanol;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;perchlorate
CID 139080116
sodium 2-(propyliminomethyl)phenolate
CID 102119842
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol;oxochromium;perchlorate
CID 135406501
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
2-(2-piperazin-4-ium-1-ylethyliminomethyl)phenolate
CID 152752867
2-[(5-bromo-2-oxidophenyl)methylideneamino]acetate;2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate;tris(oxygen(2-));bis(vanadium)
CID 139127946

Frequently Asked Questions

What is the IUPAC name of hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate?
The IUPAC name of hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate (CID 139261434) is hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate.
What is the SMILES notation for hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate?
The canonical SMILES for hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate is O.O.O.O.O.O.O.O.O=[V](=O)[O-].O=[V](=O)[O-].O=[V](=O)[O-].O=[V](=O)[O-].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N/CC/N=C/c1ccccc1[O-].[O-]c1ccccc1/C=N\CC/N=C/c1ccccc1[O-].
What is the InChIKey of hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate?
The InChIKey is LFXDSTVKPAEISF-VFUJCSJBSA-A. The full InChI is InChI=1S/6C16H16N2O2.2ClHO4.6Mn.8H2O.12O.4V/c6*19-15-7-3-1-5-13(15)11-17-9-10-18-12-14-6-2-4-8-16(14)20;2*2-1(3,4)5;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h6*1-8,11-12,19-20H,9-10H2;2*(H,2,3,4,5);;;;;;;8*1H2;;;;;;;;;;;;;;;;/q;;;;;;;;6*+3;;;;;;;;;;;;;;;;;4*-1;;;;/p-14/b5*17-11+,18-12+;17-11-,18-12+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate?
hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate has a molecular weight of 2666.21 g/mol, XLogP of -13.61, 30 rotatable bonds, 0 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(manganese(3+));tetrakis(oxido(dioxo)vanadium);hexakis(2-[2-[(2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate);diperchlorate;octahydrate is sourced from PubChem (CID 139261434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).