hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate

C66H54Cl4GdN12Ni3O22 — CID 139132639

IUPAChexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate
SMILES[Gd+3].[Ni+2].[Ni+2].[Ni+3].[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/6C11H9N2O.4ClHO4.Gd.3Ni/c6*14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*2-1(3,4)5;;;;/h6*1-8,11H;4*(H,2,3,4,5);;;;/q6*-1;;;;;+3;2*+2;+3/p-4
InChIKeyRBEPFYUMSOCNDZ-UHFFFAOYSA-J
MW1842.36 g/mol
LogP-13.47
Rot. Bonds12

About hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate

hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate (PubChem CID 139132639) has the molecular formula C66H54Cl4GdN12Ni3O22 and a molecular weight of 1842.36 g/mol. Its IUPAC name is hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate.

Molecular Properties

Compound Namehexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate
PubChem CID139132639
Molecular FormulaC66H54Cl4GdN12Ni3O22
Molecular Weight1842.36 g/mol
Exact Mass1837.95
IUPAC Namehexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate
SMILES[Gd+3].[Ni+2].[Ni+2].[Ni+3].[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/6C11H9N2O.4ClHO4.Gd.3Ni/c6*14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*2-1(3,4)5;;;;/h6*1-8,11H;4*(H,2,3,4,5);;;;/q6*-1;;;;;+3;2*+2;+3/p-4
InChIKeyRBEPFYUMSOCNDZ-UHFFFAOYSA-J
XLogP-13.47
TPSA662.00 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001842.36
LogP ≤ 5-13.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

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Related Compounds

Tetrakis(manganese(2+));hexakis(2-(pyridin-2-ylmethylideneamino)phenolate);diperchlorate
CID 139129268
Tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate
CID 139131613
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
Bis(manganese(2+));bis(tris(6-pyridin-2-yl-2-pyridinyl)methanol);tetraperchlorate;dihydrate
CID 139161442

Frequently Asked Questions

What is the IUPAC name of hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate?
The IUPAC name of hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate (CID 139132639) is hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate.
What is the SMILES notation for hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate?
The canonical SMILES for hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate is [Gd+3].[Ni+2].[Ni+2].[Ni+3].[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-]C(c1ccccn1)c1ccccn1.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate?
The InChIKey is RBEPFYUMSOCNDZ-UHFFFAOYSA-J. The full InChI is InChI=1S/6C11H9N2O.4ClHO4.Gd.3Ni/c6*14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;4*2-1(3,4)5;;;;/h6*1-8,11H;4*(H,2,3,4,5);;;;/q6*-1;;;;;+3;2*+2;+3/p-4.
What are the key properties of hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate?
hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate has a molecular weight of 1842.36 g/mol, XLogP of -13.47, 12 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(dipyridin-2-ylmethanolate);gadolinium(3+);bis(nickel(2+));nickel(3+);tetraperchlorate is sourced from PubChem (CID 139132639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).