bis(neodymium(3+));octyl phosphate

C24H51Nd2O12P3 — CID 141387677

IUPACbis(neodymium(3+));octyl phosphate
SMILESCCCCCCCCOP(=O)([O-])[O-].CCCCCCCCOP(=O)([O-])[O-].CCCCCCCCOP(=O)([O-])[O-].[Nd+3].[Nd+3]
InChIInChI=1S/3C8H19O4P.2Nd/c3*1-2-3-4-5-6-7-8-12-13(9,10)11;;/h3*2-8H2,1H3,(H2,9,10,11);;/q;;;2*+3/p-6
InChIKeyUCUOCMVJZJJMFM-UHFFFAOYSA-H
MW913.06 g/mol
LogP3.58
Rot. Bonds24

About bis(neodymium(3+));octyl phosphate

bis(neodymium(3+));octyl phosphate (PubChem CID 141387677) has the molecular formula C24H51Nd2O12P3 and a molecular weight of 913.06 g/mol. Its IUPAC name is bis(neodymium(3+));octyl phosphate.

Molecular Properties

Compound Namebis(neodymium(3+));octyl phosphate
PubChem CID141387677
Molecular FormulaC24H51Nd2O12P3
Molecular Weight913.06 g/mol
Exact Mass908.07
IUPAC Namebis(neodymium(3+));octyl phosphate
SMILESCCCCCCCCOP(=O)([O-])[O-].CCCCCCCCOP(=O)([O-])[O-].CCCCCCCCOP(=O)([O-])[O-].[Nd+3].[Nd+3]
InChIInChI=1S/3C8H19O4P.2Nd/c3*1-2-3-4-5-6-7-8-12-13(9,10)11;;/h3*2-8H2,1H3,(H2,9,10,11);;/q;;;2*+3/p-6
InChIKeyUCUOCMVJZJJMFM-UHFFFAOYSA-H
XLogP3.58
TPSA217.26 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.06
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

dilithium;tridecyl phosphate
CID 159999815
disodium;zinc;bis(hexadecyl phosphate)
CID 71736811
calcium dotriacontyl phosphate
CID 164901019
dilithium;tetradecyl phosphate
CID 139820221
calcium tetradecyl phosphate
CID 172742428
aluminum nonyl phosphate
CID 19089706
azanium tetradecyl phosphate
CID 19028533
dipotassium;octyl phosphate
CID 29394
calcium;sodium;pentadecyl phosphate
CID 172731404
dipotassium;tetradecyl phosphate
CID 11089999
dipotassium;octadecyl phosphate
CID 20511704
dilithium;octacosyl phosphate
CID 139820226

Frequently Asked Questions

What is the IUPAC name of bis(neodymium(3+));octyl phosphate?
The IUPAC name of bis(neodymium(3+));octyl phosphate (CID 141387677) is bis(neodymium(3+));octyl phosphate.
What is the SMILES notation for bis(neodymium(3+));octyl phosphate?
The canonical SMILES for bis(neodymium(3+));octyl phosphate is CCCCCCCCOP(=O)([O-])[O-].CCCCCCCCOP(=O)([O-])[O-].CCCCCCCCOP(=O)([O-])[O-].[Nd+3].[Nd+3].
What is the InChIKey of bis(neodymium(3+));octyl phosphate?
The InChIKey is UCUOCMVJZJJMFM-UHFFFAOYSA-H. The full InChI is InChI=1S/3C8H19O4P.2Nd/c3*1-2-3-4-5-6-7-8-12-13(9,10)11;;/h3*2-8H2,1H3,(H2,9,10,11);;/q;;;2*+3/p-6.
What are the key properties of bis(neodymium(3+));octyl phosphate?
bis(neodymium(3+));octyl phosphate has a molecular weight of 913.06 g/mol, XLogP of 3.58, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(neodymium(3+));octyl phosphate is sourced from PubChem (CID 141387677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).