(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel

C17H28NiO4P+ — CID 158653418

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel
SMILESCCO[P+](=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ni]
InChIInChI=1S/C17H27O4P.Ni/c1-8-20-22(19)21-11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h9-10H,8,11H2,1-7H3;/p+1
InChIKeyJGJMIIAVCOTJQU-UHFFFAOYSA-O
MW386.07 g/mol
LogP5.20
Rot. Bonds5

About (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel

(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel (PubChem CID 158653418) has the molecular formula C17H28NiO4P+ and a molecular weight of 386.07 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel
PubChem CID158653418
Molecular FormulaC17H28NiO4P+
Molecular Weight386.07 g/mol
Exact Mass385.11
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel
SMILESCCO[P+](=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ni]
InChIInChI=1S/C17H27O4P.Ni/c1-8-20-22(19)21-11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h9-10H,8,11H2,1-7H3;/p+1
InChIKeyJGJMIIAVCOTJQU-UHFFFAOYSA-O
XLogP5.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.07
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-(1-hydroxypropoxy)-oxophosphanium
CID 172857990
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium
CID 87112308
(3,5-ditert-butyl-4-hydroxyphenyl)methyl 3-oxobutanoate
CID 154392115
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 159165409
2,6-ditert-butyl-4-(trimethylsilyloxymethyl)phenol
CID 18406218
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphite;phosphorous acid
CID 159405265
2-tert-butyl-4-(ethoxymethyl)-6-methylphenol
CID 14982148
ethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phosphane
CID 175291494
butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel (CID 158653418) is (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel is CCO[P+](=O)OCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ni].
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel?
The InChIKey is JGJMIIAVCOTJQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H27O4P.Ni/c1-8-20-22(19)21-11-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h9-10H,8,11H2,1-7H3;/p+1.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel?
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel has a molecular weight of 386.07 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel is sourced from PubChem (CID 158653418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).