decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide

C120H122N20Na10Ni6O22 — CID 139184633

IUPACdecasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide
SMILES[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[OH-].[OH-]
InChIInChI=1S/20C6H6NO.10Na.6Ni.2H2O/c20*8-5-6-3-1-2-4-7-6;;;;;;;;;;;;;;;;;;/h20*1-4H,5H2;;;;;;;;;;;;;;;;;2*1H2/q20*-1;10*+1;6*+2;;/p-2
InChIKeyJZWVGZGHBLEDNU-UHFFFAOYSA-L
MW2778.47 g/mol
LogP-31.49
Rot. Bonds20

About decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide

decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide (PubChem CID 139184633) has the molecular formula C120H122N20Na10Ni6O22 and a molecular weight of 2778.47 g/mol. Its IUPAC name is decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide.

Molecular Properties

Compound Namedecasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide
PubChem CID139184633
Molecular FormulaC120H122N20Na10Ni6O22
Molecular Weight2778.47 g/mol
Exact Mass2772.41
IUPAC Namedecasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide
SMILES[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[OH-].[OH-]
InChIInChI=1S/20C6H6NO.10Na.6Ni.2H2O/c20*8-5-6-3-1-2-4-7-6;;;;;;;;;;;;;;;;;;/h20*1-4H,5H2;;;;;;;;;;;;;;;;;2*1H2/q20*-1;10*+1;6*+2;;/p-2
InChIKeyJZWVGZGHBLEDNU-UHFFFAOYSA-L
XLogP-31.49
TPSA779.00 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds20
Heavy Atoms178
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002778.47
LogP ≤ 5-31.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

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Related Compounds

Tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate
CID 139131613
Tetrakis(cobalt(2+));hexakis((6-methyl-2-pyridinyl)methanolate);dinitrate
CID 139138327
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
Hexakis(dichloromethane);tetrakis(nickel(2+));octakis(pyridin-2-ylmethanol);octachloride
CID 139150637
Hexacopper;bis(cyanoazanidyl(dipyridin-2-yl)methanolate);tetrakis(methoxy(dipyridin-2-yl)methanolate);tetraperchlorate;dihydrate
CID 139156316
Heptakis(cobalt(2+));tetrakis(dichloromethane);dodecakis(pyridin-2-ylmethanolate);dichloride
CID 139157089
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

Frequently Asked Questions

What is the IUPAC name of decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide?
The IUPAC name of decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide (CID 139184633) is decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide.
What is the SMILES notation for decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide?
The canonical SMILES for decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide is [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[Ni+2].[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[O-]Cc1ccccn1.[OH-].[OH-].
What is the InChIKey of decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide?
The InChIKey is JZWVGZGHBLEDNU-UHFFFAOYSA-L. The full InChI is InChI=1S/20C6H6NO.10Na.6Ni.2H2O/c20*8-5-6-3-1-2-4-7-6;;;;;;;;;;;;;;;;;;/h20*1-4H,5H2;;;;;;;;;;;;;;;;;2*1H2/q20*-1;10*+1;6*+2;;/p-2.
What are the key properties of decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide?
decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide has a molecular weight of 2778.47 g/mol, XLogP of -31.49, 20 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for decasodium;hexakis(nickel(2+));icosakis(pyridin-2-ylmethanolate);dihydroxide is sourced from PubChem (CID 139184633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).