ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium

C8H21NdO10P3 — CID 87733443

IUPACditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)OP(=O)(O)OP(=O)(O)O.[Nd]
InChIInChI=1S/C8H21O10P3.Nd/c1-7(2,3)15-21(14,16-8(4,5)6)18-20(12,13)17-19(9,10)11;/h1-6H3,(H,12,13)(H2,9,10,11);
InChIKeyAHIIVKJBRFCBNS-UHFFFAOYSA-N
MW514.41 g/mol
LogP2.95
Rot. Bonds6

About ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium

ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium (PubChem CID 87733443) has the molecular formula C8H21NdO10P3 and a molecular weight of 514.41 g/mol. Its IUPAC name is ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium.

Molecular Properties

Compound Nameditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium
PubChem CID87733443
Molecular FormulaC8H21NdO10P3
Molecular Weight514.41 g/mol
Exact Mass511.94
IUPAC Nameditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium
SMILESCC(C)(C)OP(=O)(OC(C)(C)C)OP(=O)(O)OP(=O)(O)O.[Nd]
InChIInChI=1S/C8H21O10P3.Nd/c1-7(2,3)15-21(14,16-8(4,5)6)18-20(12,13)17-19(9,10)11;/h1-6H3,(H,12,13)(H2,9,10,11);
InChIKeyAHIIVKJBRFCBNS-UHFFFAOYSA-N
XLogP2.95
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
CID 170843855
CID 170843855
CID 131873404
CID 131873404
disodium;diphosphono hydrogen phosphate;hydride
CID 174474348
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
distrontium;diphosphono hydrogen phosphate;hydride
CID 174664429
CID 131848730
CID 131848730
dimethoxyphosphoryl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] methyl phosphate
CID 159233332
[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
CID 139957076
diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
CID 139957080
strontium;diphosphono hydrogen phosphate;hydride;indigane
CID 175142394

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium?
The IUPAC name of ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium (CID 87733443) is ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium.
What is the SMILES notation for ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium?
The canonical SMILES for ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium is CC(C)(C)OP(=O)(OC(C)(C)C)OP(=O)(O)OP(=O)(O)O.[Nd].
What is the InChIKey of ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium?
The InChIKey is AHIIVKJBRFCBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21O10P3.Nd/c1-7(2,3)15-21(14,16-8(4,5)6)18-20(12,13)17-19(9,10)11;/h1-6H3,(H,12,13)(H2,9,10,11);.
What are the key properties of ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium?
ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium has a molecular weight of 514.41 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [hydroxy(phosphonooxy)phosphoryl] phosphate;neodymium is sourced from PubChem (CID 87733443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).