bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate

C36H34Ho2N4O12 — CID 139071007

IUPACbis(holmium(3+));bis(1,10-phenanthroline);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Ho+3].[Ho+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C2H4O2.2Ho/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-2(3)4;;/h2*1-8H;6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6
InChIKeyHZSWDDHOKMIZEK-UHFFFAOYSA-H
MW1044.54 g/mol
LogP-1.90
Rot. Bonds

About bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate

bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate (PubChem CID 139071007) has the molecular formula C36H34Ho2N4O12 and a molecular weight of 1044.54 g/mol. Its IUPAC name is bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate.

Molecular Properties

Compound Namebis(holmium(3+));bis(1,10-phenanthroline);hexaacetate
PubChem CID139071007
Molecular FormulaC36H34Ho2N4O12
Molecular Weight1044.54 g/mol
Exact Mass1044.08
IUPAC Namebis(holmium(3+));bis(1,10-phenanthroline);hexaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Ho+3].[Ho+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C2H4O2.2Ho/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-2(3)4;;/h2*1-8H;6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6
InChIKeyHZSWDDHOKMIZEK-UHFFFAOYSA-H
XLogP-1.90
TPSA292.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.54
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate?
The IUPAC name of bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate (CID 139071007) is bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate.
What is the SMILES notation for bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate?
The canonical SMILES for bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].[Ho+3].[Ho+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate?
The InChIKey is HZSWDDHOKMIZEK-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C2H4O2.2Ho/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-2(3)4;;/h2*1-8H;6*1H3,(H,3,4);;/q;;;;;;;;2*+3/p-6.
What are the key properties of bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate?
bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate has a molecular weight of 1044.54 g/mol, XLogP of -1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(holmium(3+));bis(1,10-phenanthroline);hexaacetate is sourced from PubChem (CID 139071007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).