1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione

C28H23O2P — CID 134924093

IUPAC1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione
SMILESCC(=O)C(=O)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23O2P/c1-22(29)27(30)28(23-14-6-2-7-15-23)31(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3
InChIKeyAXWKRTFJXYAIAF-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.36
Rot. Bonds6

About 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione

1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione (PubChem CID 134924093) has the molecular formula C28H23O2P and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione.

Molecular Properties

Compound Name1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione
PubChem CID134924093
Molecular FormulaC28H23O2P
Molecular Weight422.46 g/mol
Exact Mass422.14
IUPAC Name1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione
SMILESCC(=O)C(=O)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23O2P/c1-22(29)27(30)28(23-14-6-2-7-15-23)31(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3
InChIKeyAXWKRTFJXYAIAF-UHFFFAOYSA-N
XLogP4.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methyl-1,4-diphenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
CID 11755568
2-(triphenyl-λ5-phosphanylidene)propanoic acid
CID 13030225
4-oxo-3-(triphenyl-λ5-phosphanylidene)pentanenitrile
CID 159827333
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione
CID 11755404
ethane;1-phenylpropane-1,2-dione
CID 91588764
(E)-4-(4-chlorophenyl)-1-phenyl-1-(triphenyl-λ5-phosphanylidene)but-3-en-2-one
CID 10436600
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
lithium 1-phenylethanone
CID 22269591
iron;1-phenylethanone
CID 70488357
acetic acid;1-phenylethanone
CID 159392478
potassium 1-phenylethanone
CID 19980201

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione?
The IUPAC name of 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione (CID 134924093) is 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione.
What is the SMILES notation for 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione?
The canonical SMILES for 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione is CC(=O)C(=O)C(c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione?
The InChIKey is AXWKRTFJXYAIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23O2P/c1-22(29)27(30)28(23-14-6-2-7-15-23)31(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-21H,1H3.
What are the key properties of 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione?
1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione has a molecular weight of 422.46 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-1-(triphenyl-λ5-phosphanylidene)butane-2,3-dione is sourced from PubChem (CID 134924093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).