triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)

C4H8Be3Cl2O14P4 — CID 173412816

IUPACtriberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)
SMILESO=P([O-])([O-])OP(=O)([O-])OCCCl.O=P([O-])([O-])OP(=O)([O-])OCCCl.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/2C2H7ClO7P2.3Be/c2*3-1-2-9-12(7,8)10-11(4,5)6;;;/h2*1-2H2,(H,7,8)(H2,4,5,6);;;/q;;3*+2/p-6
InChIKeyCIYPTCQPRMIATR-UHFFFAOYSA-H
MW501.93 g/mol
LogP-4.03
Rot. Bonds10

About triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)

triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate) (PubChem CID 173412816) has the molecular formula C4H8Be3Cl2O14P4 and a molecular weight of 501.93 g/mol. Its IUPAC name is triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate).

Molecular Properties

Compound Nametriberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)
PubChem CID173412816
Molecular FormulaC4H8Be3Cl2O14P4
Molecular Weight501.93 g/mol
Exact Mass500.86
IUPAC Nametriberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)
SMILESO=P([O-])([O-])OP(=O)([O-])OCCCl.O=P([O-])([O-])OP(=O)([O-])OCCCl.[Be+2].[Be+2].[Be+2]
InChIInChI=1S/2C2H7ClO7P2.3Be/c2*3-1-2-9-12(7,8)10-11(4,5)6;;;/h2*1-2H2,(H,7,8)(H2,4,5,6);;;/q;;3*+2/p-6
InChIKeyCIYPTCQPRMIATR-UHFFFAOYSA-H
XLogP-4.03
TPSA243.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.93
LogP ≤ 5-4.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

aluminum;lead(2+);[oxido(phosphonatooxy)phosphoryl] phosphate
CID 174925900
tetracalcium;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 161067553
carbanylium;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 159968116
bis(2-chloroethoxy)phosphoryl bis(2-chloroethyl) phosphate;ethene
CID 87118336
heptaaluminum;tris([oxido-[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphate)
CID 160593354
pentapotassium;methane;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 173412939
tetrapotassium;disodium;[oxido-[oxido(phosphonatooxy)phosphoryl]oxyphosphoryl] phosphate
CID 174864856
pentapotassium;sodium;[oxido(phosphonatooxy)phosphoryl] phosphate;chloride
CID 173238390
trisodium;[(4-bromo-3-hydroxy-3-methylbutoxy)-oxidophosphoryl] phosphate
CID 156596441
phosphonato phosphate
CID 644102
pentapotassium;hydrogen peroxide;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 11583874
pentaazanium;hydrogen peroxide;[oxido(phosphonatooxy)phosphoryl] phosphate
CID 11523702

Frequently Asked Questions

What is the IUPAC name of triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)?
The IUPAC name of triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate) (CID 173412816) is triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate).
What is the SMILES notation for triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)?
The canonical SMILES for triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate) is O=P([O-])([O-])OP(=O)([O-])OCCCl.O=P([O-])([O-])OP(=O)([O-])OCCCl.[Be+2].[Be+2].[Be+2].
What is the InChIKey of triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)?
The InChIKey is CIYPTCQPRMIATR-UHFFFAOYSA-H. The full InChI is InChI=1S/2C2H7ClO7P2.3Be/c2*3-1-2-9-12(7,8)10-11(4,5)6;;;/h2*1-2H2,(H,7,8)(H2,4,5,6);;;/q;;3*+2/p-6.
What are the key properties of triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate)?
triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate) has a molecular weight of 501.93 g/mol, XLogP of -4.03, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for triberyllium bis([2-chloroethoxy(oxido)phosphoryl] phosphate) is sourced from PubChem (CID 173412816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).