tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate

C40H64Cu4N4O18P4 — CID 139161542

IUPACtetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate
SMILESCC(C)(C)P(=O)([O-])O.CC(C)(C)P(=O)([O-])O.CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/2C12H11N2O2.4C4H11O3P.4Cu.2H2O/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-4(2,3)8(5,6)7;;;;;;/h2*2-9H,1H3;4*1-3H3,(H2,5,6,7);;;;;2*1H2/q2*-1;;;;;4*+2;;/p-6
InChIKeyFMNSIYVSLHRXBO-UHFFFAOYSA-H
MW1267.04 g/mol
LogP-0.23
Rot. Bonds6

About tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate

tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate (PubChem CID 139161542) has the molecular formula C40H64Cu4N4O18P4 and a molecular weight of 1267.04 g/mol. Its IUPAC name is tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate.

Molecular Properties

Compound Nametetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate
PubChem CID139161542
Molecular FormulaC40H64Cu4N4O18P4
Molecular Weight1267.04 g/mol
Exact Mass1264.03
IUPAC Nametetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate
SMILESCC(C)(C)P(=O)([O-])O.CC(C)(C)P(=O)([O-])O.CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2]
InChIInChI=1S/2C12H11N2O2.4C4H11O3P.4Cu.2H2O/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-4(2,3)8(5,6)7;;;;;;/h2*2-9H,1H3;4*1-3H3,(H2,5,6,7);;;;;2*1H2/q2*-1;;;;;4*+2;;/p-6
InChIKeyFMNSIYVSLHRXBO-UHFFFAOYSA-H
XLogP-0.23
TPSA426.24 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.04
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Tetrakis(dipyridin-2-ylmethanediolate);bis(manganese(2+));hexakis(manganese(3+));bis(methoxy(dipyridin-2-yl)methanolate);bis(oxygen(2-));propanoate
CID 139131613
pentacopper;(1R,2R)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;(1S,2S)-1,2-diethoxy-1,2-dipyridin-2-ylethane-1,2-diolate;ethanol;tetraacetate;dihydroxide
CID 139134241
Methanol;bis(methoxy(dipyridin-2-yl)methanol);bis(oxygen(2-));bis(vanadium(4+));disulfate
CID 139158823
Tetrakis(cadmium(2+));tetrakis(methoxy(dipyridin-2-yl)methanolate);tetracyanate
CID 139201766
tetracopper;methanol;bis((S)-methoxy-[6-[(R)-methoxy-oxido-pyridin-2-ylmethyl]-2-pyridinyl]-pyridin-2-ylmethanolate);diazide;diperchlorate
CID 168336748
Tetracopper;tetrakis(methoxy(dipyridin-2-yl)methanolate);tetrakis(2-pyridin-2-ylpyridine);tetrahexafluorophosphate;dihydrate
CID 139036926
Na[Cu6(C4H9PO3)3(dpk-OCH3)3(NO3)4]
CID 139161543

Frequently Asked Questions

What is the IUPAC name of tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate?
The IUPAC name of tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate (CID 139161542) is tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate.
What is the SMILES notation for tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate?
The canonical SMILES for tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate is CC(C)(C)P(=O)([O-])O.CC(C)(C)P(=O)([O-])O.CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].COC([O-])(c1ccccn1)c1ccccn1.COC([O-])(c1ccccn1)c1ccccn1.O.O.[Cu+2].[Cu+2].[Cu+2].[Cu+2].
What is the InChIKey of tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate?
The InChIKey is FMNSIYVSLHRXBO-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H11N2O2.4C4H11O3P.4Cu.2H2O/c2*1-16-12(15,10-6-2-4-8-13-10)11-7-3-5-9-14-11;4*1-4(2,3)8(5,6)7;;;;;;/h2*2-9H,1H3;4*1-3H3,(H2,5,6,7);;;;;2*1H2/q2*-1;;;;;4*+2;;/p-6.
What are the key properties of tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate?
tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate has a molecular weight of 1267.04 g/mol, XLogP of -0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tetracopper;bis(tert-butyl-dioxido-oxo-λ5-phosphane);bis(tert-butyl(hydroxy)phosphinate);bis(methoxy(dipyridin-2-yl)methanolate);dihydrate is sourced from PubChem (CID 139161542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).