1,3-bis(diphenylphosphanyl)propane-1,3-dione

C27H22O2P2 — CID 13144216

IUPAC1,3-bis(diphenylphosphanyl)propane-1,3-dione
SMILESO=C(CC(=O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O2P2/c28-26(30(22-13-5-1-6-14-22)23-15-7-2-8-16-23)21-27(29)31(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeySCVKIIRWAXEAPG-UHFFFAOYSA-N
MW440.42 g/mol
LogP4.70
Rot. Bonds8

About 1,3-bis(diphenylphosphanyl)propane-1,3-dione

1,3-bis(diphenylphosphanyl)propane-1,3-dione (PubChem CID 13144216) has the molecular formula C27H22O2P2 and a molecular weight of 440.42 g/mol. Its IUPAC name is 1,3-bis(diphenylphosphanyl)propane-1,3-dione.

Molecular Properties

Compound Name1,3-bis(diphenylphosphanyl)propane-1,3-dione
PubChem CID13144216
Molecular FormulaC27H22O2P2
Molecular Weight440.42 g/mol
Exact Mass440.11
IUPAC Name1,3-bis(diphenylphosphanyl)propane-1,3-dione
SMILESO=C(CC(=O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H22O2P2/c28-26(30(22-13-5-1-6-14-22)23-15-7-2-8-16-23)21-27(29)31(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2
InChIKeySCVKIIRWAXEAPG-UHFFFAOYSA-N
XLogP4.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,7-bis(diphenylphosphanyl)heptane-1,7-dione
CID 13144223
1-diphenylphosphanyl-2,2-difluoroethanone
CID 23414438
2,2,2-trichloro-1-diphenylphosphanylethanone
CID 12909111
2-[carboxymethyl(phenyl)phosphanyl]acetic acid
CID 14029592
diphenylphosphanyl(naphthalen-1-yl)methanone
CID 132942254
1-diphenylphosphanyl-2,2-dimethylpropan-1-one;oxophosphanium
CID 158642477
bis(2-diphenylphosphanylacetic acid);nickel
CID 156635270
2-chloroacetic acid;triphenylphosphane
CID 158594327
azane;1-diphenylphosphanylethenyl(diphenyl)phosphane
CID 87633873
carbonyl dichloride;bis(triphenylphosphane)
CID 87775041
acetic acid;triphenylphosphane;hydrochloride
CID 87530977
propan-2-one;triphenylphosphane;hydrate
CID 118484852

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(diphenylphosphanyl)propane-1,3-dione?
The IUPAC name of 1,3-bis(diphenylphosphanyl)propane-1,3-dione (CID 13144216) is 1,3-bis(diphenylphosphanyl)propane-1,3-dione.
What is the SMILES notation for 1,3-bis(diphenylphosphanyl)propane-1,3-dione?
The canonical SMILES for 1,3-bis(diphenylphosphanyl)propane-1,3-dione is O=C(CC(=O)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,3-bis(diphenylphosphanyl)propane-1,3-dione?
The InChIKey is SCVKIIRWAXEAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O2P2/c28-26(30(22-13-5-1-6-14-22)23-15-7-2-8-16-23)21-27(29)31(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-20H,21H2.
What are the key properties of 1,3-bis(diphenylphosphanyl)propane-1,3-dione?
1,3-bis(diphenylphosphanyl)propane-1,3-dione has a molecular weight of 440.42 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(diphenylphosphanyl)propane-1,3-dione is sourced from PubChem (CID 13144216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).