tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate

C92H94Mn8N12O30 — CID 139131613

IUPACtetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate
SMILESCCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.[Mn+2].[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1
InChIInChI=1S/2C12H11N2O2.4C11H8N2O2.8C3H6O2.8Mn.2O/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;8*1-2-3(4)5;;;;;;;;;;/h2*2-9H,1H3;4*1-8H;8*2H2,1H3,(H,4,5);;;;;;;;;;/q2*-1;4*-2;;;;;;;;;2*+2;6*+3;2*-2/p-8
InChIKeyDIRCTFREAIDRCG-UHFFFAOYSA-F
MW2287.32 g/mol
LogP-8.13
Rot. Bonds22

About tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate

tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate (PubChem CID 139131613) has the molecular formula C92H94Mn8N12O30 and a molecular weight of 2287.32 g/mol. Its IUPAC name is tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate.

Molecular Properties

Compound Nametetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate
PubChem CID139131613
Molecular FormulaC92H94Mn8N12O30
Molecular Weight2287.32 g/mol
Exact Mass2286.12
IUPAC Nametetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate
SMILESCCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.[Mn+2].[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1
InChIInChI=1S/2C12H11N2O2.4C11H8N2O2.8C3H6O2.8Mn.2O/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;8*1-2-3(4)5;;;;;;;;;;/h2*2-9H,1H3;4*1-8H;8*2H2,1H3,(H,4,5);;;;;;;;;;/q2*-1;4*-2;;;;;;;;;2*+2;6*+3;2*-2/p-8
InChIKeyDIRCTFREAIDRCG-UHFFFAOYSA-F
XLogP-8.13
TPSA781.78 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds22
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002287.32
LogP ≤ 5-8.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide
CID 139134241
Tetrakis(dipyridin-2-ylmethanediolate);manganese;octakis(oxygen(2-));propanoate;bis(terbium(3+));dinitrate
CID 139144144
Tetrakis(dipyridin-2-ylmethanediolate);bis(gadolinium(3+));manganese;octakis(oxygen(2-));propanoate;tetranitrate
CID 139144145
Tetrakis(dipyridin-2-ylmethanediolate);bis(dysprosium(3+));manganese;hexakis(oxygen(2-));propanoate;dihydroxide;dinitrate
CID 139144209
Tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));tetrakis(manganese(3+));bis(oxygen(2-));tetrakis(pyridine);tetranitrate
CID 139144210
Hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate
CID 139156316
CID 139158824
CID 139158824
Bis(dipyridin-2-ylmethanediolate);methanolate;hexakis(oxygen(2-));tetrakis(vanadium)
CID 139158825
Octacopper;octakis(pyridin-2-ylmethanolate);hexaacetate;diperchlorate
CID 139159160
[Cu4(C4H9PO3H0.5)4(py2COOMe)2].2H2O
CID 139161542
Bis(iron(2+));bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate
CID 139162090
Dizinc;bis(methoxy-bis(6-pyridin-2-yl-2-pyridinyl)methanolate);diperchlorate
CID 139162096

Frequently Asked Questions

What is the IUPAC name of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate?
The IUPAC name of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate (CID 139131613) is tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate.
What is the SMILES notation for tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate?
The canonical SMILES for tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate is CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].CCC(=O)[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.[Mn+2].[Mn+2].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[Mn+3].[O-2].[O-2].[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.[O-]C([O-])(c1ccccn1)c1ccccn1.
What is the InChIKey of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate?
The InChIKey is DIRCTFREAIDRCG-UHFFFAOYSA-F. The full InChI is InChI=1S/2C12H11N2O2.4C11H8N2O2.8C3H6O2.8Mn.2O/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*14-11(15,9-5-1-3-7-12-9)10-6-2-4-8-13-10;8*1-2-3(4)5;;;;;;;;;;/h2*2-9H,1H3;4*1-8H;8*2H2,1H3,(H,4,5);;;;;;;;;;/q2*-1;4*-2;;;;;;;;;2*+2;6*+3;2*-2/p-8.
What are the key properties of tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate?
tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate has a molecular weight of 2287.32 g/mol, XLogP of -8.13, 22 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate is sourced from PubChem (CID 139131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).