2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone

C39H37O3PS — CID 157074872

IUPAC2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
SMILESCCc1cc(CC)c2sc3ccccc3c(=O)c2c1.Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21O2P.C17H16OS/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h4-15H,1-3H3;5-10H,3-4H2,1-2H3
InChIKeyACVYLYSZBQZLSN-UHFFFAOYSA-N
MW616.76 g/mol
LogP9.31
Rot. Bonds6

About 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone

2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone (PubChem CID 157074872) has the molecular formula C39H37O3PS and a molecular weight of 616.76 g/mol. Its IUPAC name is 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
PubChem CID157074872
Molecular FormulaC39H37O3PS
Molecular Weight616.76 g/mol
Exact Mass616.22
IUPAC Name2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone
SMILESCCc1cc(CC)c2sc3ccccc3c(=O)c2c1.Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1
InChIInChI=1S/C22H21O2P.C17H16OS/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h4-15H,1-3H3;5-10H,3-4H2,1-2H3
InChIKeyACVYLYSZBQZLSN-UHFFFAOYSA-N
XLogP9.31
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.76
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

anthracene;2,4-diethylthioxanthen-9-one
CID 174943312
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
CID 157152357
CID 157152357
2,4-bis(2-hydroxyethyl)thioxanthen-9-one
CID 67358196
2-chloro-4-ethylthioxanthen-9-one
CID 71344920
[(4-fluorophenyl)-phenylphosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 155797932
2,4-dihexylthioxanthen-9-one
CID 159572368
[2,6-dimethyl-4-(sulfanylmethyl)phenyl]-diphenylphosphorylmethanone
CID 88978120
diphenylphosphoryl-[4-[[(4-diphenylphosphorylcarbonyl-3,5-dimethylphenyl)methyldisulfanyl]methyl]-2,6-dimethylphenyl]methanone
CID 146633194
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342
2,5-diethylthioxanthen-9-one
CID 18539503
bis(1-chloro-4-ethylthioxanthen-9-one);2,4-diethylthioxanthen-9-one;2-methylthioxanthen-9-one;2-propan-2-ylthioxanthen-9-one;4-propan-2-ylthioxanthen-9-one;thioxanthen-9-one
CID 157400262

Frequently Asked Questions

What is the IUPAC name of 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone (CID 157074872) is 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone is CCc1cc(CC)c2sc3ccccc3c(=O)c2c1.Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1.
What is the InChIKey of 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
The InChIKey is ACVYLYSZBQZLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21O2P.C17H16OS/c1-16-14-17(2)21(18(3)15-16)22(23)25(24,19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h4-15H,1-3H3;5-10H,3-4H2,1-2H3.
What are the key properties of 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone?
2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone has a molecular weight of 616.76 g/mol, XLogP of 9.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diethylthioxanthen-9-one;diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 157074872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).