[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone

C26H21F6O3P — CID 18513915

IUPAC[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone
SMILESCCc1cccc(CC)c1C(=O)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H21F6O3P/c1-3-16-10-8-11-17(4-2)21(16)23(33)36(35,18-12-6-5-7-13-18)24(34)22-19(25(27,28)29)14-9-15-20(22)26(30,31)32/h5-15H,3-4H2,1-2H3
InChIKeyPFFGWWBTFVVRAT-UHFFFAOYSA-N
MW526.41 g/mol
LogP7.52
Rot. Bonds7

About [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone

[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone (PubChem CID 18513915) has the molecular formula C26H21F6O3P and a molecular weight of 526.41 g/mol. Its IUPAC name is [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone.

Molecular Properties

Compound Name[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone
PubChem CID18513915
Molecular FormulaC26H21F6O3P
Molecular Weight526.41 g/mol
Exact Mass526.11
IUPAC Name[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone
SMILESCCc1cccc(CC)c1C(=O)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1
InChIInChI=1S/C26H21F6O3P/c1-3-16-10-8-11-17(4-2)21(16)23(33)36(35,18-12-6-5-7-13-18)24(34)22-19(25(27,28)29)14-9-15-20(22)26(30,31)32/h5-15H,3-4H2,1-2H3
InChIKeyPFFGWWBTFVVRAT-UHFFFAOYSA-N
XLogP7.52
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.41
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,4,6-Trimethylbenzoyl diphenylphosphine oxide
CID 166480
Bis-trimethylbenzoyl phenylphosphine oxide
CID 164512
Ethyl trimethylbenzoyl phenylphosphinate
CID 16205480
(Bis(4-methylphenyl)phosphoryl)(mesityl)methanone
CID 21982679
Lithium phenyl-2,4,6-trimethylbenzoylphosphinate
CID 68384915
SK&F 62775
CID 191427
Methyl phenyl(2,4,6-trimethylbenzoyl)phosphinate
CID 20501383
1-(3-Diphenylphosphorylcarbonyl-2,4,6-trimethylphenyl)ethanone
CID 140903591
1-Phenyl-2-(triphenylphosphoranylidene)-4,4,5,5,6,6,6-heptafluorohexane-1,3-dione
CID 13128781
1-Phenyl-2-(triphenylphosphoranylidene)-4,4,5,5,5-pentafluoro-1,3-pentanedione
CID 13287426
{Difluoro-[5-(3-oxo-2,3-diphenyl-propyl)-biphenyl-2-yl]-methyl}-phosphonic acid
CID 44265570
(2S)-2-diphenylphosphoryl-2-fluoro-1,2-diphenylethanone
CID 168352492

Frequently Asked Questions

What is the IUPAC name of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone?
The IUPAC name of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone (CID 18513915) is [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone.
What is the SMILES notation for [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone?
The canonical SMILES for [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone is CCc1cccc(CC)c1C(=O)P(=O)(C(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)c1ccccc1.
What is the InChIKey of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone?
The InChIKey is PFFGWWBTFVVRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6O3P/c1-3-16-10-8-11-17(4-2)21(16)23(33)36(35,18-12-6-5-7-13-18)24(34)22-19(25(27,28)29)14-9-15-20(22)26(30,31)32/h5-15H,3-4H2,1-2H3.
What are the key properties of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone?
[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone has a molecular weight of 526.41 g/mol, XLogP of 7.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2,6-diethylphenyl)methanone is sourced from PubChem (CID 18513915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).