tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)

C76H80Fe4N8O16P4 — CID 139142012

IUPACtetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)
SMILESCC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/4C15H12N2O.4C4H11O3P.4Fe/c4*18-15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11;4*1-4(2,3)8(5,6)7;;;;/h4*1-10,18H,(H,16,17);4*1-3H3,(H2,5,6,7);;;;/q;;;;;;;;4*+3/p-12
InChIKeyUZGQQUHZHZIZNO-UHFFFAOYSA-B
MW1708.79 g/mol
LogP10.05
Rot. Bonds8

About tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)

tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate) (PubChem CID 139142012) has the molecular formula C76H80Fe4N8O16P4 and a molecular weight of 1708.79 g/mol. Its IUPAC name is tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate).

Molecular Properties

Compound Nametetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)
PubChem CID139142012
Molecular FormulaC76H80Fe4N8O16P4
Molecular Weight1708.79 g/mol
Exact Mass1708.20
IUPAC Nametetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)
SMILESCC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1
InChIInChI=1S/4C15H12N2O.4C4H11O3P.4Fe/c4*18-15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11;4*1-4(2,3)8(5,6)7;;;;/h4*1-10,18H,(H,16,17);4*1-3H3,(H2,5,6,7);;;;/q;;;;;;;;4*+3/p-12
InChIKeyUZGQQUHZHZIZNO-UHFFFAOYSA-B
XLogP10.05
TPSA459.72 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001708.79
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Related Compounds

bis(3,5-diphenylpyrazol-1-yl)-[3-(2-oxidophenyl)-5-phenylpyrazol-1-yl]boranuide;3,5-diphenyl-1H-pyrazole;iron(3+);acetate
CID 139119629
manganese;manganese(3+);methanol;methanolate;2-(5-methylpyrazol-1-id-3-yl)phenolate;2-(5-methylpyrazol-2-id-3-yl)phenolate;bis(2-(5-methyl-1H-pyrazol-3-yl)phenolate)
CID 139158866
bis(2-[5-[3-(2-oxidophenyl)pyrazol-1-id-5-yl]-1H-pyrazol-3-yl]phenolate);bis(oxygen(2-));bis(tetrabutylazanium);bis(titanium(4+))
CID 168351749
sodium;manganese;manganese(3+);methanol;bis(2-(5-phenylpyrazol-1-id-3-yl)phenolate);bis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate);diformate
CID 139158867

Frequently Asked Questions

What is the IUPAC name of tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)?
The IUPAC name of tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate) (CID 139142012) is tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate).
What is the SMILES notation for tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)?
The canonical SMILES for tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate) is CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].CC(C)(C)P(=O)([O-])[O-].[Fe+3].[Fe+3].[Fe+3].[Fe+3].[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.[O-]c1ccccc1-c1cc(-c2ccccc2)[nH]n1.
What is the InChIKey of tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)?
The InChIKey is UZGQQUHZHZIZNO-UHFFFAOYSA-B. The full InChI is InChI=1S/4C15H12N2O.4C4H11O3P.4Fe/c4*18-15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11;4*1-4(2,3)8(5,6)7;;;;/h4*1-10,18H,(H,16,17);4*1-3H3,(H2,5,6,7);;;;/q;;;;;;;;4*+3/p-12.
What are the key properties of tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate)?
tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate) has a molecular weight of 1708.79 g/mol, XLogP of 10.05, 8 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(tert-butyl-dioxido-oxo-λ5-phosphane);tetrakis(iron(3+));tetrakis(2-(5-phenyl-1H-pyrazol-3-yl)phenolate) is sourced from PubChem (CID 139142012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).