tris(dioctan-3-yl phosphite);neodymium(3+)

C48H102NdO9P3 — CID 173353082

IUPACtris(dioctan-3-yl phosphite);neodymium(3+)
SMILESCCCCCC(CC)OP([O-])OC(CC)CCCCC.CCCCCC(CC)OP([O-])OC(CC)CCCCC.CCCCCC(CC)OP([O-])OC(CC)CCCCC.[Nd+3]
InChIInChI=1S/3C16H34O3P.Nd/c3*1-5-9-11-13-15(7-3)18-20(17)19-16(8-4)14-12-10-6-2;/h3*15-16H,5-14H2,1-4H3;/q3*-1;+3
InChIKeyAVCPCNSNQVCRGQ-UHFFFAOYSA-N
MW1060.50 g/mol
LogP15.97
Rot. Bonds42

About tris(dioctan-3-yl phosphite);neodymium(3+)

tris(dioctan-3-yl phosphite);neodymium(3+) (PubChem CID 173353082) has the molecular formula C48H102NdO9P3 and a molecular weight of 1060.50 g/mol. Its IUPAC name is tris(dioctan-3-yl phosphite);neodymium(3+).

Molecular Properties

Compound Nametris(dioctan-3-yl phosphite);neodymium(3+)
PubChem CID173353082
Molecular FormulaC48H102NdO9P3
Molecular Weight1060.50 g/mol
Exact Mass1057.58
IUPAC Nametris(dioctan-3-yl phosphite);neodymium(3+)
SMILESCCCCCC(CC)OP([O-])OC(CC)CCCCC.CCCCCC(CC)OP([O-])OC(CC)CCCCC.CCCCCC(CC)OP([O-])OC(CC)CCCCC.[Nd+3]
InChIInChI=1S/3C16H34O3P.Nd/c3*1-5-9-11-13-15(7-3)18-20(17)19-16(8-4)14-12-10-6-2;/h3*15-16H,5-14H2,1-4H3;/q3*-1;+3
InChIKeyAVCPCNSNQVCRGQ-UHFFFAOYSA-N
XLogP15.97
TPSA124.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001060.50
LogP ≤ 515.97
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

ethyl-methyl-octan-3-yloxyphosphane
CID 22628649
octadecan-3-yl dihydrogen phosphite
CID 87219240
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
3-hydroperoxyoctane
CID 22268892
tripentadecan-6-yl phosphite
CID 87207088
trihexan-3-yl phosphite
CID 88792462
CID 23342512
CID 23342512
disodium;octan-3-yl phosphate
CID 87948378
di(tricosan-3-yloxy)silane
CID 173236024
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617

Frequently Asked Questions

What is the IUPAC name of tris(dioctan-3-yl phosphite);neodymium(3+)?
The IUPAC name of tris(dioctan-3-yl phosphite);neodymium(3+) (CID 173353082) is tris(dioctan-3-yl phosphite);neodymium(3+).
What is the SMILES notation for tris(dioctan-3-yl phosphite);neodymium(3+)?
The canonical SMILES for tris(dioctan-3-yl phosphite);neodymium(3+) is CCCCCC(CC)OP([O-])OC(CC)CCCCC.CCCCCC(CC)OP([O-])OC(CC)CCCCC.CCCCCC(CC)OP([O-])OC(CC)CCCCC.[Nd+3].
What is the InChIKey of tris(dioctan-3-yl phosphite);neodymium(3+)?
The InChIKey is AVCPCNSNQVCRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H34O3P.Nd/c3*1-5-9-11-13-15(7-3)18-20(17)19-16(8-4)14-12-10-6-2;/h3*15-16H,5-14H2,1-4H3;/q3*-1;+3.
What are the key properties of tris(dioctan-3-yl phosphite);neodymium(3+)?
tris(dioctan-3-yl phosphite);neodymium(3+) has a molecular weight of 1060.50 g/mol, XLogP of 15.97, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dioctan-3-yl phosphite);neodymium(3+) is sourced from PubChem (CID 173353082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).