tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane

C51H106N2Ni3O5P2 — CID 159140648

IUPACtert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)C(=O)O.CC(C)(C)[N-]C(=O)C[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](CC(=O)O)C(C)(C)C.CCC.CCC.CCC.[CH3-].[CH3-].[CH3-].[Ni+2].[Ni].[Ni]
InChIInChI=1S/C15H21NO2.C14H30NOP.C10H21O2P.3C3H8.3CH3.3Ni/c1-9(2)12-7-6-8-13(10(3)4)14(12)16-11(5)15(17)18;1-12(2,3)15-11(16)10-17(13(4,5)6)14(7,8)9;1-9(2,3)13(7-8(11)12)10(4,5)6;3*1-3-2;;;;;;/h6-10H,1-5H3,(H,17,18);10H2,1-9H3,(H,15,16);7H2,1-6H3,(H,11,12);3*3H2,1-2H3;3*1H3;;;/q;;;;;;3*-1;;;+2/p+1/b16-11+;;;;;;;;;;;
InChIKeyVITVYKQETILFJH-ABRPKSKTSA-O
MW1065.44 g/mol
LogP17.08
Rot. Bonds8

About tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane

tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane (PubChem CID 159140648) has the molecular formula C51H106N2Ni3O5P2 and a molecular weight of 1065.44 g/mol. Its IUPAC name is tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane.

Molecular Properties

Compound Nametert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane
PubChem CID159140648
Molecular FormulaC51H106N2Ni3O5P2
Molecular Weight1065.44 g/mol
Exact Mass1062.56
IUPAC Nametert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane
SMILESC/C(=N\c1c(C(C)C)cccc1C(C)C)C(=O)O.CC(C)(C)[N-]C(=O)C[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](CC(=O)O)C(C)(C)C.CCC.CCC.CCC.[CH3-].[CH3-].[CH3-].[Ni+2].[Ni].[Ni]
InChIInChI=1S/C15H21NO2.C14H30NOP.C10H21O2P.3C3H8.3CH3.3Ni/c1-9(2)12-7-6-8-13(10(3)4)14(12)16-11(5)15(17)18;1-12(2,3)15-11(16)10-17(13(4,5)6)14(7,8)9;1-9(2,3)13(7-8(11)12)10(4,5)6;3*1-3-2;;;;;;/h6-10H,1-5H3,(H,17,18);10H2,1-9H3,(H,15,16);7H2,1-6H3,(H,11,12);3*3H2,1-2H3;3*1H3;;;/q;;;;;;3*-1;;;+2/p+1/b16-11+;;;;;;;;;;;
InChIKeyVITVYKQETILFJH-ABRPKSKTSA-O
XLogP17.08
TPSA118.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.44
LogP ≤ 517.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane?
The IUPAC name of tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane (CID 159140648) is tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane.
What is the SMILES notation for tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane?
The canonical SMILES for tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane is C/C(=N\c1c(C(C)C)cccc1C(C)C)C(=O)O.CC(C)(C)[N-]C(=O)C[PH+](C(C)(C)C)C(C)(C)C.CC(C)(C)[PH+](CC(=O)O)C(C)(C)C.CCC.CCC.CCC.[CH3-].[CH3-].[CH3-].[Ni+2].[Ni].[Ni].
What is the InChIKey of tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane?
The InChIKey is VITVYKQETILFJH-ABRPKSKTSA-O. The full InChI is InChI=1S/C15H21NO2.C14H30NOP.C10H21O2P.3C3H8.3CH3.3Ni/c1-9(2)12-7-6-8-13(10(3)4)14(12)16-11(5)15(17)18;1-12(2,3)15-11(16)10-17(13(4,5)6)14(7,8)9;1-9(2,3)13(7-8(11)12)10(4,5)6;3*1-3-2;;;;;;/h6-10H,1-5H3,(H,17,18);10H2,1-9H3,(H,15,16);7H2,1-6H3,(H,11,12);3*3H2,1-2H3;3*1H3;;;/q;;;;;;3*-1;;;+2/p+1/b16-11+;;;;;;;;;;;.
What are the key properties of tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane?
tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane has a molecular weight of 1065.44 g/mol, XLogP of 17.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-ditert-butylphosphaniumylacetyl)azanide;carbanide;ditert-butyl(carboxymethyl)phosphanium;2-[2,6-di(propan-2-yl)phenyl]iminopropanoic acid;nickel;nickel(2+);propane is sourced from PubChem (CID 159140648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).