5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione

C32H29O3P — CID 11755404

IUPAC5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione
SMILESCC(C)(C)C(=O)C(C(=O)C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29O3P/c1-32(2,3)31(35)30(29(34)28(33)24-16-8-4-9-17-24)36(25-18-10-5-11-19-25,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23H,1-3H3
InChIKeyLYMSCLDGSMCCDK-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.22
Rot. Bonds7

About 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione

5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione (PubChem CID 11755404) has the molecular formula C32H29O3P and a molecular weight of 492.56 g/mol. Its IUPAC name is 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione.

Molecular Properties

Compound Name5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione
PubChem CID11755404
Molecular FormulaC32H29O3P
Molecular Weight492.56 g/mol
Exact Mass492.19
IUPAC Name5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione
SMILESCC(C)(C)C(=O)C(C(=O)C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H29O3P/c1-32(2,3)31(35)30(29(34)28(33)24-16-8-4-9-17-24)36(25-18-10-5-11-19-25,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23H,1-3H3
InChIKeyLYMSCLDGSMCCDK-UHFFFAOYSA-N
XLogP5.22
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione?
The IUPAC name of 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione (CID 11755404) is 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione.
What is the SMILES notation for 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione?
The canonical SMILES for 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione is CC(C)(C)C(=O)C(C(=O)C(=O)c1ccccc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione?
The InChIKey is LYMSCLDGSMCCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29O3P/c1-32(2,3)31(35)30(29(34)28(33)24-16-8-4-9-17-24)36(25-18-10-5-11-19-25,26-20-12-6-13-21-26)27-22-14-7-15-23-27/h4-23H,1-3H3.
What are the key properties of 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione?
5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione has a molecular weight of 492.56 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-phenyl-3-(triphenyl-λ5-phosphanylidene)hexane-1,2,4-trione is sourced from PubChem (CID 11755404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).