magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate

C21H25MgO5P — CID 174887433

IUPACmagnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O.[H-].[H-].[Mg+2]
InChIInChI=1S/C21H21O4P.Mg.H2O.2H/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;;;;/h4-15H,1-3H3;;1H2;;/q;+2;;2*-1
InChIKeyZSSNTQSRCSXHIH-UHFFFAOYSA-N
MW412.71 g/mol
LogP5.28
Rot. Bonds6

About magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate

magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate (PubChem CID 174887433) has the molecular formula C21H25MgO5P and a molecular weight of 412.71 g/mol. Its IUPAC name is magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate.

Molecular Properties

Compound Namemagnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
PubChem CID174887433
Molecular FormulaC21H25MgO5P
Molecular Weight412.71 g/mol
Exact Mass412.13
IUPAC Namemagnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O.[H-].[H-].[Mg+2]
InChIInChI=1S/C21H21O4P.Mg.H2O.2H/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;;;;/h4-15H,1-3H3;;1H2;;/q;+2;;2*-1
InChIKeyZSSNTQSRCSXHIH-UHFFFAOYSA-N
XLogP5.28
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.71
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate 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 magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate?
The IUPAC name of magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate (CID 174887433) is magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate.
What is the SMILES notation for magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate?
The canonical SMILES for magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.O.[H-].[H-].[Mg+2].
What is the InChIKey of magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate?
The InChIKey is ZSSNTQSRCSXHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.Mg.H2O.2H/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;;;;/h4-15H,1-3H3;;1H2;;/q;+2;;2*-1.
What are the key properties of magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate?
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate has a molecular weight of 412.71 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate is sourced from PubChem (CID 174887433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).