4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione

C29H20F5O2P — CID 13287426

IUPAC4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione
SMILESO=C(C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20F5O2P/c30-28(31,29(32,33)34)27(36)26(25(35)21-13-5-1-6-14-21)37(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKeyGSPUHRBGTKGDNS-UHFFFAOYSA-N
MW526.44 g/mol
LogP5.80
Rot. Bonds7

About 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione

4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione (PubChem CID 13287426) has the molecular formula C29H20F5O2P and a molecular weight of 526.44 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione
PubChem CID13287426
Molecular FormulaC29H20F5O2P
Molecular Weight526.44 g/mol
Exact Mass526.11
IUPAC Name4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione
SMILESO=C(C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H20F5O2P/c30-28(31,29(32,33)34)27(36)26(25(35)21-13-5-1-6-14-21)37(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKeyGSPUHRBGTKGDNS-UHFFFAOYSA-N
XLogP5.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 68068
CID 68068
CID 70073
CID 70073
CID 197064
CID 197064
CID 228453
CID 228453
CID 73896
CID 73896
CID 599378
CID 599378
CID 318182
CID 318182
CID 3257478
CID 3257478
CID 10119338
CID 10119338
CID 21265715
CID 21265715
CID 22574246
CID 22574246
CID 220959
CID 220959

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione?
The IUPAC name of 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione (CID 13287426) is 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione?
The canonical SMILES for 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione is O=C(C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione?
The InChIKey is GSPUHRBGTKGDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F5O2P/c30-28(31,29(32,33)34)27(36)26(25(35)21-13-5-1-6-14-21)37(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H.
What are the key properties of 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione?
4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione has a molecular weight of 526.44 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)pentane-1,3-dione is sourced from PubChem (CID 13287426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).