bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel

C34H58NiO8P2 — CID 87117902

IUPACbis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel
SMILESCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.CCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.[Ni]
InChIInChI=1S/2C17H29O4P.Ni/c2*1-8-21-15-13(16(2,3)4)9-12(11-22(18,19)20)10-14(15)17(5,6)7;/h2*9-10H,8,11H2,1-7H3,(H2,18,19,20);
InChIKeyWWSCUTWUKXTFRH-UHFFFAOYSA-N
MW715.47 g/mol
LogP8.71
Rot. Bonds8

About bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel

bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel (PubChem CID 87117902) has the molecular formula C34H58NiO8P2 and a molecular weight of 715.47 g/mol. Its IUPAC name is bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel.

Molecular Properties

Compound Namebis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel
PubChem CID87117902
Molecular FormulaC34H58NiO8P2
Molecular Weight715.47 g/mol
Exact Mass714.30
IUPAC Namebis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel
SMILESCCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.CCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.[Ni]
InChIInChI=1S/2C17H29O4P.Ni/c2*1-8-21-15-13(16(2,3)4)9-12(11-22(18,19)20)10-14(15)17(5,6)7;/h2*9-10H,8,11H2,1-7H3,(H2,18,19,20);
InChIKeyWWSCUTWUKXTFRH-UHFFFAOYSA-N
XLogP8.71
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.47
LogP ≤ 58.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel?
The IUPAC name of bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel (CID 87117902) is bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel.
What is the SMILES notation for bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel?
The canonical SMILES for bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel is CCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.CCOc1c(C(C)(C)C)cc(CP(=O)(O)O)cc1C(C)(C)C.[Ni].
What is the InChIKey of bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel?
The InChIKey is WWSCUTWUKXTFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H29O4P.Ni/c2*1-8-21-15-13(16(2,3)4)9-12(11-22(18,19)20)10-14(15)17(5,6)7;/h2*9-10H,8,11H2,1-7H3,(H2,18,19,20);.
What are the key properties of bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel?
bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel has a molecular weight of 715.47 g/mol, XLogP of 8.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,5-ditert-butyl-4-ethoxyphenyl)methylphosphonic acid);nickel is sourced from PubChem (CID 87117902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).