4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione

C30H20F7O2P — CID 13128781

IUPAC4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione
SMILESO=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H20F7O2P/c31-28(32,29(33,34)30(35,36)37)27(39)26(25(38)21-13-5-1-6-14-21)40(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKeyNCWJAMOSYZWYQD-UHFFFAOYSA-N
MW576.45 g/mol
LogP6.44
Rot. Bonds8

About 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione

4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione (PubChem CID 13128781) has the molecular formula C30H20F7O2P and a molecular weight of 576.45 g/mol. Its IUPAC name is 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione.

Molecular Properties

Compound Name4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione
PubChem CID13128781
Molecular FormulaC30H20F7O2P
Molecular Weight576.45 g/mol
Exact Mass576.11
IUPAC Name4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione
SMILESO=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H20F7O2P/c31-28(32,29(33,34)30(35,36)37)27(39)26(25(38)21-13-5-1-6-14-21)40(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24/h1-20H
InChIKeyNCWJAMOSYZWYQD-UHFFFAOYSA-N
XLogP6.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.45
LogP ≤ 56.44
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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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
The IUPAC name of 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione (CID 13128781) is 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione.
What is the SMILES notation for 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
The canonical SMILES for 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione is O=C(C(C(=O)C(F)(F)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
The InChIKey is NCWJAMOSYZWYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20F7O2P/c31-28(32,29(33,34)30(35,36)37)27(39)26(25(38)21-13-5-1-6-14-21)40(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 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione?
4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione has a molecular weight of 576.45 g/mol, XLogP of 6.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,6-heptafluoro-1-phenyl-2-(triphenyl-lambda5-phosphanylidene)hexane-1,3-dione is sourced from PubChem (CID 13128781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).