2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione

C50H63O5P — CID 139816196

IUPAC2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione
SMILESCCCCCC(C(=O)c1c(CC)cccc1CC)(C(=O)c1c(CC)cccc1CC)P(=O)(C(=O)c1c(CC)cccc1CC)C(=O)c1c(CC)cccc1CC
InChIInChI=1S/C50H63O5P/c1-10-19-20-33-50(46(51)42-34(11-2)25-21-26-35(42)12-3,47(52)43-36(13-4)27-22-28-37(43)14-5)56(55,48(53)44-38(15-6)29-23-30-39(44)16-7)49(54)45-40(17-8)31-24-32-41(45)18-9/h21-32H,10-20,33H2,1-9H3
InChIKeyYQCDNAAIEHFBIO-UHFFFAOYSA-N
MW775.02 g/mol
LogP12.61
Rot. Bonds21

About 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione

2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione (PubChem CID 139816196) has the molecular formula C50H63O5P and a molecular weight of 775.02 g/mol. Its IUPAC name is 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione.

Molecular Properties

Compound Name2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione
PubChem CID139816196
Molecular FormulaC50H63O5P
Molecular Weight775.02 g/mol
Exact Mass774.44
IUPAC Name2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione
SMILESCCCCCC(C(=O)c1c(CC)cccc1CC)(C(=O)c1c(CC)cccc1CC)P(=O)(C(=O)c1c(CC)cccc1CC)C(=O)c1c(CC)cccc1CC
InChIInChI=1S/C50H63O5P/c1-10-19-20-33-50(46(51)42-34(11-2)25-21-26-35(42)12-3,47(52)43-36(13-4)27-22-28-37(43)14-5)56(55,48(53)44-38(15-6)29-23-30-39(44)16-7)49(54)45-40(17-8)31-24-32-41(45)18-9/h21-32H,10-20,33H2,1-9H3
InChIKeyYQCDNAAIEHFBIO-UHFFFAOYSA-N
XLogP12.61
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.02
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[butyl-(2,6-diethylbenzoyl)phosphoryl]-(4-tert-butyl-2,6-dimethylphenyl)methanone
CID 22183425
2-heptyl-6-methylbenzoyl chloride
CID 22919764
dioctyl 3-ethylbenzene-1,2-dicarboxylate
CID 138733910
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
1-(2,6-diethylphenyl)ethanone
CID 14939611
2-ethyl-2-heptyl-1-N',3-N'-bis(2-hydroxy-6-pentylbenzoyl)propanedihydrazide
CID 101307074
2,2-dibromooctadecanoyl chloride
CID 18469463
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
(2,6-dimethylphenyl)-[dodecyl(phenyl)phosphoryl]methanone
CID 18514413
1-(2-ethylphenyl)-2-hexyl-2-methoxy-3-phenylpropane-1,3-dione
CID 66679755
carbonic acid;1,2-dihexylbenzene
CID 174444225

Frequently Asked Questions

What is the IUPAC name of 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione?
The IUPAC name of 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione (CID 139816196) is 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione.
What is the SMILES notation for 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione?
The canonical SMILES for 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione is CCCCCC(C(=O)c1c(CC)cccc1CC)(C(=O)c1c(CC)cccc1CC)P(=O)(C(=O)c1c(CC)cccc1CC)C(=O)c1c(CC)cccc1CC.
What is the InChIKey of 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione?
The InChIKey is YQCDNAAIEHFBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63O5P/c1-10-19-20-33-50(46(51)42-34(11-2)25-21-26-35(42)12-3,47(52)43-36(13-4)27-22-28-37(43)14-5)56(55,48(53)44-38(15-6)29-23-30-39(44)16-7)49(54)45-40(17-8)31-24-32-41(45)18-9/h21-32H,10-20,33H2,1-9H3.
What are the key properties of 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione?
2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione has a molecular weight of 775.02 g/mol, XLogP of 12.61, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2,6-diethylbenzoyl)phosphoryl-1,3-bis(2,6-diethylphenyl)-2-pentylpropane-1,3-dione is sourced from PubChem (CID 139816196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).