hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate

C12H38F6Nd2O16 — CID 5232359

IUPAChexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate
SMILESO.O.O.O.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.[Nd].[Nd]
InChIInChI=1S/6C2H5FO2.2Nd.4H2O/c6*3-1-2(4)5;;;;;;/h6*2,4-5H,1H2;;;4*1H2
InChIKeyBXOHNNULRADTLZ-UHFFFAOYSA-N
MW840.89 g/mol
LogP-7.70
Rot. Bonds6

About hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate

hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate (PubChem CID 5232359) has the molecular formula C12H38F6Nd2O16 and a molecular weight of 840.89 g/mol. Its IUPAC name is hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate.

Molecular Properties

Compound Namehexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate
PubChem CID5232359
Molecular FormulaC12H38F6Nd2O16
Molecular Weight840.89 g/mol
Exact Mass836.02
IUPAC Namehexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate
SMILESO.O.O.O.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.[Nd].[Nd]
InChIInChI=1S/6C2H5FO2.2Nd.4H2O/c6*3-1-2(4)5;;;;;;/h6*2,4-5H,1H2;;;4*1H2
InChIKeyBXOHNNULRADTLZ-UHFFFAOYSA-N
XLogP-7.70
TPSA368.76 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.89
LogP ≤ 5-7.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate?
The IUPAC name of hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate (CID 5232359) is hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate.
What is the SMILES notation for hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate?
The canonical SMILES for hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate is O.O.O.O.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.OC(O)CF.[Nd].[Nd].
What is the InChIKey of hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate?
The InChIKey is BXOHNNULRADTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/6C2H5FO2.2Nd.4H2O/c6*3-1-2(4)5;;;;;;/h6*2,4-5H,1H2;;;4*1H2.
What are the key properties of hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate?
hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate has a molecular weight of 840.89 g/mol, XLogP of -7.70, 6 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(2-fluoroethane-1,1-diol);neodymium;tetrahydrate is sourced from PubChem (CID 5232359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).