hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)

C78H82N10Nd2O24P6 — CID 139085305

IUPAChexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)
SMILESCOP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C9H12NO4P.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-13-15(12,14-2)10-9(11)8-6-4-3-5-7-8;;/h2*1-8H;6*3-7H,1-2H3,(H,10,11,12);;/q;;;;;;;;2*+3/p-6
InChIKeyMEUGFPMXJYFJPJ-UHFFFAOYSA-H
MW2017.88 g/mol
LogP12.73
Rot. Bonds24

About hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)

hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline) (PubChem CID 139085305) has the molecular formula C78H82N10Nd2O24P6 and a molecular weight of 2017.88 g/mol. Its IUPAC name is hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline).

Molecular Properties

Compound Namehexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)
PubChem CID139085305
Molecular FormulaC78H82N10Nd2O24P6
Molecular Weight2017.88 g/mol
Exact Mass2012.21
IUPAC Namehexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)
SMILESCOP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12
InChIInChI=1S/2C12H8N2.6C9H12NO4P.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-13-15(12,14-2)10-9(11)8-6-4-3-5-7-8;;/h2*1-8H;6*3-7H,1-2H3,(H,10,11,12);;/q;;;;;;;;2*+3/p-6
InChIKeyMEUGFPMXJYFJPJ-UHFFFAOYSA-H
XLogP12.73
TPSA477.26 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds24
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.88
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(4-methylphenolate);bis(1,10-phenanthroline);bis(platinum(2+))
CID 139044461
Ethanolate;hexakis(oxygen(2-));bis(1,10-phenanthroline);bis(vanadium);bis(vanadium(4+))
CID 139055121
Dicopper;bis((2,6-dimethylphenyl) phosphate);methanol;bis(1,10-phenanthroline)
CID 139126293
[Hydroxy(oxido)phosphoryl] hydrogen phosphate;nickel(2+);bis(1,10-phenanthroline);octahydrate
CID 139132263
Bis(cobalt(2+));tetrakis(1,10-phenanthroline);phosphonato phosphate;hexadecahydrate
CID 139132266
tetrakis(tert-butyl(hydroxy)phosphinate);bis(N,N-dimethylformamide);bis(manganese(2+));bis(1,10-phenanthroline)
CID 139137611
Acetic acid;bis(tert-butyl(hydroxy)phosphinate);manganese(2+);bis(1,10-phenanthroline)
CID 139149043
Bis(cobalt(2+));bis([2,6-di(propan-2-yl)phenyl] phosphate);methanol;bis(1,10-phenanthroline)
CID 139165761
bis(neodymium(3+));bis(1,10-phenanthroline);hexakis((1Z)-2,2,2-trichloro-N-di(piperidin-1-yl)phosphorylethanimidate)
CID 139166823
Dicopper;dioxido-oxo-phenyl-lambda5-phosphane;hydroxy(phenyl)phosphinate;bis(1,10-phenanthroline);phenylphosphonic acid
CID 139177277
Dizinc;hydroxy(phenyl)phosphinate;bis(1,10-phenanthroline)
CID 139177278
Bis(cadmium(2+));hydroxy(phenyl)phosphinate;bis(1,10-phenanthroline);phenylphosphonic acid
CID 139177280

Frequently Asked Questions

What is the IUPAC name of hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)?
The IUPAC name of hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline) (CID 139085305) is hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline).
What is the SMILES notation for hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)?
The canonical SMILES for hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline) is COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.COP(=O)(/N=C(\[O-])c1ccccc1)OC.[Nd+3].[Nd+3].c1cnc2c(c1)ccc1cccnc12.c1cnc2c(c1)ccc1cccnc12.
What is the InChIKey of hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)?
The InChIKey is MEUGFPMXJYFJPJ-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H8N2.6C9H12NO4P.2Nd/c2*1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;6*1-13-15(12,14-2)10-9(11)8-6-4-3-5-7-8;;/h2*1-8H;6*3-7H,1-2H3,(H,10,11,12);;/q;;;;;;;;2*+3/p-6.
What are the key properties of hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline)?
hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline) has a molecular weight of 2017.88 g/mol, XLogP of 12.73, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis((Z)-N-dimethoxyphosphorylbenzenecarboximidate);bis(neodymium(3+));bis(1,10-phenanthroline) is sourced from PubChem (CID 139085305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).