tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride

C48H102Cl3Nd2O9P3 — CID 173056546

IUPACtris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride
SMILESCC(C)CCCCCOP([O-])OCCCCCC(C)C.CC(C)CCCCCOP([O-])OCCCCCC(C)C.CC(C)CCCCCOP([O-])OCCCCCC(C)C.[Cl-].[Cl-].[Cl-].[Nd+3].[Nd+3]
InChIInChI=1S/3C16H34O3P.3ClH.2Nd/c3*1-15(2)11-7-5-9-13-18-20(17)19-14-10-6-8-12-16(3)4;;;;;/h3*15-16H,5-14H2,1-4H3;3*1H;;/q3*-1;;;;2*+3/p-3
InChIKeyDVUFVCYFKRXWEY-UHFFFAOYSA-K
MW1311.10 g/mol
LogP6.13
Rot. Bonds42

About tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride

tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride (PubChem CID 173056546) has the molecular formula C48H102Cl3Nd2O9P3 and a molecular weight of 1311.10 g/mol. Its IUPAC name is tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride.

Molecular Properties

Compound Nametris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride
PubChem CID173056546
Molecular FormulaC48H102Cl3Nd2O9P3
Molecular Weight1311.10 g/mol
Exact Mass1304.40
IUPAC Nametris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride
SMILESCC(C)CCCCCOP([O-])OCCCCCC(C)C.CC(C)CCCCCOP([O-])OCCCCCC(C)C.CC(C)CCCCCOP([O-])OCCCCCC(C)C.[Cl-].[Cl-].[Cl-].[Nd+3].[Nd+3]
InChIInChI=1S/3C16H34O3P.3ClH.2Nd/c3*1-15(2)11-7-5-9-13-18-20(17)19-14-10-6-8-12-16(3)4;;;;;/h3*15-16H,5-14H2,1-4H3;3*1H;;/q3*-1;;;;2*+3/p-3
InChIKeyDVUFVCYFKRXWEY-UHFFFAOYSA-K
XLogP6.13
TPSA124.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.10
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-methylnonyl phenyl phosphite
CID 154063362
phosphorous acid;tris(6-methylheptyl) phosphite
CID 87841257
[hydroxy(6-methylheptoxy)phosphanyl] 6-methylheptyl hydrogen phosphite
CID 88626572
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
1-(17-methyloctadecoxy)ethanol
CID 87458732
1-hydroperoxy-6-methylheptane
CID 87470675
bis(14-methylpentadecyl) oxalate
CID 88541014
1-ethoxy-17-methyloctadecane
CID 91042875
7-methyl-1-(2-methylpropoxy)octane
CID 23222552

Frequently Asked Questions

What is the IUPAC name of tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride?
The IUPAC name of tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride (CID 173056546) is tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride.
What is the SMILES notation for tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride?
The canonical SMILES for tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride is CC(C)CCCCCOP([O-])OCCCCCC(C)C.CC(C)CCCCCOP([O-])OCCCCCC(C)C.CC(C)CCCCCOP([O-])OCCCCCC(C)C.[Cl-].[Cl-].[Cl-].[Nd+3].[Nd+3].
What is the InChIKey of tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride?
The InChIKey is DVUFVCYFKRXWEY-UHFFFAOYSA-K. The full InChI is InChI=1S/3C16H34O3P.3ClH.2Nd/c3*1-15(2)11-7-5-9-13-18-20(17)19-14-10-6-8-12-16(3)4;;;;;/h3*15-16H,5-14H2,1-4H3;3*1H;;/q3*-1;;;;2*+3/p-3.
What are the key properties of tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride?
tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride has a molecular weight of 1311.10 g/mol, XLogP of 6.13, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(6-methylheptyl) phosphite);bis(neodymium(3+));trichloride is sourced from PubChem (CID 173056546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).