(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel

C17H30NiO6P- — CID 158833007

IUPAC(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
SMILESCC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CC[O-].[Ni]
InChIInChI=1S/C15H25O5P.C2H5O.Ni/c1-14(2,3)11-7-10(9-20-21(17,18)19)8-12(13(11)16)15(4,5)6;1-2-3;/h7-8,16H,9H2,1-6H3,(H2,17,18,19);2H2,1H3;/q;-1;
InChIKeySZHLMZRKPUPBJW-UHFFFAOYSA-N
MW420.09 g/mol
LogP2.96
Rot. Bonds3

About (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel

(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel (PubChem CID 158833007) has the molecular formula C17H30NiO6P- and a molecular weight of 420.09 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
PubChem CID158833007
Molecular FormulaC17H30NiO6P-
Molecular Weight420.09 g/mol
Exact Mass419.11
IUPAC Name(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
SMILESCC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CC[O-].[Ni]
InChIInChI=1S/C15H25O5P.C2H5O.Ni/c1-14(2,3)11-7-10(9-20-21(17,18)19)8-12(13(11)16)15(4,5)6;1-2-3;/h7-8,16H,9H2,1-6H3,(H2,17,18,19);2H2,1H3;/q;-1;
InChIKeySZHLMZRKPUPBJW-UHFFFAOYSA-N
XLogP2.96
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.09
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-1-ol;bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate);nickel
CID 173257232
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
calcium;[(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-hydroxyphosphoryl] sulfite;hydride
CID 174836796
(3,5-ditert-butyl-4-hydroxyphenyl)methyl octadecyl hydrogen phosphate
CID 14274930
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-ethoxy-oxophosphanium;nickel
CID 158653418
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel?
The IUPAC name of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel (CID 158833007) is (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel.
What is the SMILES notation for (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel?
The canonical SMILES for (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel is CC(C)(C)c1cc(COP(=O)(O)O)cc(C(C)(C)C)c1O.CC[O-].[Ni].
What is the InChIKey of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel?
The InChIKey is SZHLMZRKPUPBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25O5P.C2H5O.Ni/c1-14(2,3)11-7-10(9-20-21(17,18)19)8-12(13(11)16)15(4,5)6;1-2-3;/h7-8,16H,9H2,1-6H3,(H2,17,18,19);2H2,1H3;/q;-1;.
What are the key properties of (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel?
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel has a molecular weight of 420.09 g/mol, XLogP of 2.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel is sourced from PubChem (CID 158833007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).