2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione

C22H19O4P — CID 133053627

IUPAC2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione
SMILESO=C1CCC(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C22H19O4P/c23-21-16-17-22(24)26-27(25-21,18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyNQBITKHSRXXOAB-UHFFFAOYSA-N
MW378.36 g/mol
LogP3.23
Rot. Bonds3

About 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione

2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione (PubChem CID 133053627) has the molecular formula C22H19O4P and a molecular weight of 378.36 g/mol. Its IUPAC name is 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione.

Molecular Properties

Compound Name2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione
PubChem CID133053627
Molecular FormulaC22H19O4P
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione
SMILESO=C1CCC(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)O1
InChIInChI=1S/C22H19O4P/c23-21-16-17-22(24)26-27(25-21,18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2
InChIKeyNQBITKHSRXXOAB-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole
CID 10970687
4,5-dimethyl-2,2,2-triphenyl-1,3,2λ5-dioxaphospholane
CID 85358454
5-phenyl-5λ5-phosphaspiro[4.4]nonane
CID 23419870
4-bromo-6-tert-butyl-2,2,2-triphenyl-1,3,2λ5-benzodioxaphosphole
CID 11237464
5-benzhydrylideneoxolan-2-one
CID 10705808
(7Z)-2,13-dioxabicyclo[12.4.0]octadeca-1(18),7,14,16-tetraene-3,12-dione
CID 11832593
6-phenyl-1,5,7,11-tetraoxa-6λ5-phosphaspiro[5.5]undecane
CID 23417083
(3S)-3-[methyl(diphenyl)silyl]cyclopentan-1-one
CID 11129707
5-phenyloxolan-2-one
CID 13884
5-phenyloxocane-2,8-dione
CID 83888033
benzoyl benzoate;oxane-2,6-dione;oxolane-2,5-dione
CID 162105428
4,5-dihydro-2,1-benzoxathiepin-3-one
CID 18970500

Frequently Asked Questions

What is the IUPAC name of 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione?
The IUPAC name of 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione (CID 133053627) is 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione.
What is the SMILES notation for 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione?
The canonical SMILES for 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione is O=C1CCC(=O)OP(c2ccccc2)(c2ccccc2)(c2ccccc2)O1.
What is the InChIKey of 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione?
The InChIKey is NQBITKHSRXXOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19O4P/c23-21-16-17-22(24)26-27(25-21,18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2.
What are the key properties of 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione?
2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione has a molecular weight of 378.36 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-triphenyl-1,3,2λ5-dioxaphosphepane-4,7-dione is sourced from PubChem (CID 133053627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).