bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)

C34H52NiO10P2 — CID 159158604

IUPACbis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)
SMILESCCOP(=O)([O-])C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOP(=O)([O-])C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/2C17H27O5P.Ni/c2*1-8-22-23(20,21)15(19)11-9-12(16(2,3)4)14(18)13(10-11)17(5,6)7;/h2*9-10,18H,8H2,1-7H3,(H,20,21);/q;;+2/p-2
InChIKeyKKFBHTWFDIGAAL-UHFFFAOYSA-L
MW741.42 g/mol
LogP7.43
Rot. Bonds8

About bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)

bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+) (PubChem CID 159158604) has the molecular formula C34H52NiO10P2 and a molecular weight of 741.42 g/mol. Its IUPAC name is bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+).

Molecular Properties

Compound Namebis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)
PubChem CID159158604
Molecular FormulaC34H52NiO10P2
Molecular Weight741.42 g/mol
Exact Mass740.24
IUPAC Namebis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)
SMILESCCOP(=O)([O-])C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOP(=O)([O-])C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ni+2]
InChIInChI=1S/2C17H27O5P.Ni/c2*1-8-22-23(20,21)15(19)11-9-12(16(2,3)4)14(18)13(10-11)17(5,6)7;/h2*9-10,18H,8H2,1-7H3,(H,20,21);/q;;+2/p-2
InChIKeyKKFBHTWFDIGAAL-UHFFFAOYSA-L
XLogP7.43
TPSA173.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.42
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;(3,5-ditert-butyl-4-hydroxyphenyl)methyl-ethoxyphosphinate;methane
CID 158091243
potassium;2,6-ditert-butyl-4-(diethoxyphosphorylmethyl)phenol;hydride
CID 173169408
2,6-ditert-butyl-4-[2-[ethoxy(ethyl)phosphoryl]oxyethyl]phenol
CID 174446624
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
lithium 3,5-ditert-butyl-4-hydroxybenzoate
CID 139788661
bis((3,5-ditert-butyl-4-hydroxyphenyl)methyl-methoxyphosphinate);nickel(2+)
CID 15752109
1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
CID 616296
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dihydrogen phosphate;ethanolate;nickel
CID 158833007
2-tert-butyl-4-diethoxyphosphoryl-6-methylphenol
CID 2385006
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
2-tert-butyl-6-chloro-4-diethoxyphosphorylphenol
CID 88804359
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641

Frequently Asked Questions

What is the IUPAC name of bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)?
The IUPAC name of bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+) (CID 159158604) is bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+).
What is the SMILES notation for bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)?
The canonical SMILES for bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+) is CCOP(=O)([O-])C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.CCOP(=O)([O-])C(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.[Ni+2].
What is the InChIKey of bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)?
The InChIKey is KKFBHTWFDIGAAL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H27O5P.Ni/c2*1-8-22-23(20,21)15(19)11-9-12(16(2,3)4)14(18)13(10-11)17(5,6)7;/h2*9-10,18H,8H2,1-7H3,(H,20,21);/q;;+2/p-2.
What are the key properties of bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+)?
bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+) has a molecular weight of 741.42 g/mol, XLogP of 7.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,5-ditert-butyl-4-hydroxybenzoyl)-ethoxyphosphinate);nickel(2+) is sourced from PubChem (CID 159158604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).