trizinc;tris(dodecane);phosphate

C36H75O4PZn3 — CID 159186439

IUPACtrizinc;tris(dodecane);phosphate
SMILESO=P([O-])([O-])[O-].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C12H25.H3O4P.3Zn/c3*1-3-5-7-9-11-12-10-8-6-4-2;1-5(2,3)4;;;/h3*1,3-12H2,2H3;(H3,1,2,3,4);;;/q3*-1;;3*+2/p-3
InChIKeyQRFZPOONEORAAN-UHFFFAOYSA-K
MW799.14 g/mol
LogP11.39
Rot. Bonds27

About trizinc;tris(dodecane);phosphate

trizinc;tris(dodecane);phosphate (PubChem CID 159186439) has the molecular formula C36H75O4PZn3 and a molecular weight of 799.14 g/mol. Its IUPAC name is trizinc;tris(dodecane);phosphate.

Molecular Properties

Compound Nametrizinc;tris(dodecane);phosphate
PubChem CID159186439
Molecular FormulaC36H75O4PZn3
Molecular Weight799.14 g/mol
Exact Mass794.33
IUPAC Nametrizinc;tris(dodecane);phosphate
SMILESO=P([O-])([O-])[O-].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[Zn+2].[Zn+2].[Zn+2]
InChIInChI=1S/3C12H25.H3O4P.3Zn/c3*1-3-5-7-9-11-12-10-8-6-4-2;1-5(2,3)4;;;/h3*1,3-12H2,2H3;(H3,1,2,3,4);;;/q3*-1;;3*+2/p-3
InChIKeyQRFZPOONEORAAN-UHFFFAOYSA-K
XLogP11.39
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.14
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

copper;dodecane;phosphate
CID 175065240
zinc heptane
CID 4204916
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(tetradecane)
CID 157469667
trizinc;dioxido-sulfanylidene-sulfido-λ5-phosphane;tris(nonane)
CID 174569358
zinc;decane;iodide
CID 24941167
heptadecane
CID 156905849
magnesium;dodecane;phosphoric acid
CID 173337658
neodymium;bis(octane);phosphoric acid
CID 174405180
hexadecane;phosphoric acid;zinc
CID 87392873
cadmium;octadecane;phosphoric acid
CID 174848496
sodium;phosphoric acid;tridecane
CID 162219181
tris(heptane);vanadium
CID 59340167

Frequently Asked Questions

What is the IUPAC name of trizinc;tris(dodecane);phosphate?
The IUPAC name of trizinc;tris(dodecane);phosphate (CID 159186439) is trizinc;tris(dodecane);phosphate.
What is the SMILES notation for trizinc;tris(dodecane);phosphate?
The canonical SMILES for trizinc;tris(dodecane);phosphate is O=P([O-])([O-])[O-].[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[CH2-]CCCCCCCCCCC.[Zn+2].[Zn+2].[Zn+2].
What is the InChIKey of trizinc;tris(dodecane);phosphate?
The InChIKey is QRFZPOONEORAAN-UHFFFAOYSA-K. The full InChI is InChI=1S/3C12H25.H3O4P.3Zn/c3*1-3-5-7-9-11-12-10-8-6-4-2;1-5(2,3)4;;;/h3*1,3-12H2,2H3;(H3,1,2,3,4);;;/q3*-1;;3*+2/p-3.
What are the key properties of trizinc;tris(dodecane);phosphate?
trizinc;tris(dodecane);phosphate has a molecular weight of 799.14 g/mol, XLogP of 11.39, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trizinc;tris(dodecane);phosphate is sourced from PubChem (CID 159186439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).