neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)

C72H120NdO9P3 — CID 175578267

IUPACneodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.[Nd+3]
InChIInChI=1S/3C24H41O3P.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-28(25,26)24-21-18-17-19-22-24;/h3*9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3,(H,25,26);/q;;;+3/p-3/b3*10-9-;
InChIKeyURDUXQPZDSIMFW-GNOQXXQHSA-K
MW1366.90 g/mol
LogP20.76
Rot. Bonds54

About neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)

neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate) (PubChem CID 175578267) has the molecular formula C72H120NdO9P3 and a molecular weight of 1366.90 g/mol. Its IUPAC name is neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate).

Molecular Properties

Compound Nameneodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)
PubChem CID175578267
Molecular FormulaC72H120NdO9P3
Molecular Weight1366.90 g/mol
Exact Mass1363.72
IUPAC Nameneodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.[Nd+3]
InChIInChI=1S/3C24H41O3P.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-28(25,26)24-21-18-17-19-22-24;/h3*9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3,(H,25,26);/q;;;+3/p-3/b3*10-9-;
InChIKeyURDUXQPZDSIMFW-GNOQXXQHSA-K
XLogP20.76
TPSA148.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001366.90
LogP ≤ 520.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-octadec-9-enoxy]-phenylphosphinic acid
CID 175578268
diazanium;6-[oxido(phenyl)phosphoryl]oxyhexoxy-phenylphosphinate
CID 21415815
di(tridecoxy)phosphorylbenzene
CID 87531060
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
10-(4-formylphenoxy)decyl [(Z)-octadec-9-enyl] phosphate
CID 132916150
aluminum tris(ethyl octadec-9-enyl phosphate)
CID 173300326
CID 70492452
CID 70492452
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
[2-methylpropoxy(tridecoxy)phosphoryl]benzene
CID 91723456
non-3-enylidene(triphenyl)-λ5-phosphane
CID 57280136
hexoxy-diphenyl-sulfanylidene-λ5-phosphane
CID 134935003
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689

Frequently Asked Questions

What is the IUPAC name of neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)?
The IUPAC name of neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate) (CID 175578267) is neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate).
What is the SMILES notation for neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)?
The canonical SMILES for neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate) is CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.CCCCCCCC/C=C\CCCCCCCCOP(=O)([O-])c1ccccc1.[Nd+3].
What is the InChIKey of neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)?
The InChIKey is URDUXQPZDSIMFW-GNOQXXQHSA-K. The full InChI is InChI=1S/3C24H41O3P.Nd/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-28(25,26)24-21-18-17-19-22-24;/h3*9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3,(H,25,26);/q;;;+3/p-3/b3*10-9-;.
What are the key properties of neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate)?
neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate) has a molecular weight of 1366.90 g/mol, XLogP of 20.76, 54 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);tris([(Z)-octadec-9-enoxy]-phenylphosphinate) is sourced from PubChem (CID 175578267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).