tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)

C120H96Er4F60O12Se12 — CID 139131603

IUPACtetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.[Er+3].[Er+3].[Er+3].[Er+3]
InChIInChI=1S/12C6HF5Se.12C4H8O.4Er/c12*7-1-2(8)4(10)6(12)5(11)3(1)9;12*1-2-4-5-3-1;;;;/h12*12H;12*1-4H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;4*+3/p-12
InChIKeySTHIEHJMHQGJGH-UHFFFAOYSA-B
MW4486.52 g/mol
LogP23.67
Rot. Bonds

About tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)

tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate) (PubChem CID 139131603) has the molecular formula C120H96Er4F60O12Se12 and a molecular weight of 4486.52 g/mol. Its IUPAC name is tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate).

Molecular Properties

Compound Nametetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)
PubChem CID139131603
Molecular FormulaC120H96Er4F60O12Se12
Molecular Weight4486.52 g/mol
Exact Mass4491.31
IUPAC Nametetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)
SMILESC1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.[Er+3].[Er+3].[Er+3].[Er+3]
InChIInChI=1S/12C6HF5Se.12C4H8O.4Er/c12*7-1-2(8)4(10)6(12)5(11)3(1)9;12*1-2-4-5-3-1;;;;/h12*12H;12*1-4H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;4*+3/p-12
InChIKeySTHIEHJMHQGJGH-UHFFFAOYSA-B
XLogP23.67
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms208
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004486.52
LogP ≤ 523.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)?
The IUPAC name of tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate) (CID 139131603) is tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate).
What is the SMILES notation for tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)?
The canonical SMILES for tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate) is C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.C1CCOC1.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.Fc1c(F)c(F)c([Se-])c(F)c1F.[Er+3].[Er+3].[Er+3].[Er+3].
What is the InChIKey of tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)?
The InChIKey is STHIEHJMHQGJGH-UHFFFAOYSA-B. The full InChI is InChI=1S/12C6HF5Se.12C4H8O.4Er/c12*7-1-2(8)4(10)6(12)5(11)3(1)9;12*1-2-4-5-3-1;;;;/h12*12H;12*1-4H2;;;;/q;;;;;;;;;;;;;;;;;;;;;;;;4*+3/p-12.
What are the key properties of tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate)?
tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate) has a molecular weight of 4486.52 g/mol, XLogP of 23.67, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(erbium(3+));oxolane;dodecakis(2,3,4,5,6-pentafluorobenzeneselenolate) is sourced from PubChem (CID 139131603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).