[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone

C26H27O3P — CID 175769024

IUPAC[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone
SMILES[2H]c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c([2H])c2C)c2ccccc2)c1C
InChIInChI=1S/C26H27O3P/c1-16-12-18(3)23(19(4)13-16)25(27)30(29,22-10-8-7-9-11-22)26(28)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3/i12D,14D
InChIKeyGUCYFKSBFREPBC-XKIWCWMRSA-N
MW420.49 g/mol
LogP6.21
Rot. Bonds5

About [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone

[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone (PubChem CID 175769024) has the molecular formula C26H27O3P and a molecular weight of 420.49 g/mol. Its IUPAC name is [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone
PubChem CID175769024
Molecular FormulaC26H27O3P
Molecular Weight420.49 g/mol
Exact Mass420.18
IUPAC Name[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone
SMILES[2H]c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c([2H])c2C)c2ccccc2)c1C
InChIInChI=1S/C26H27O3P/c1-16-12-18(3)23(19(4)13-16)25(27)30(29,22-10-8-7-9-11-22)26(28)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3/i12D,14D
InChIKeyGUCYFKSBFREPBC-XKIWCWMRSA-N
XLogP6.21
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 56.21
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

[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]-[2-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methanone
CID 21343895
[(2,6-dimethylbenzoyl)-phenylphosphoryl]-(2,6-dimethylphenyl)methanone
CID 18400333
[phenyl-[2,4,6-trimethyl-3-[[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]methyl]benzoyl]phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 123284449
diphenylphosphoryl-(2,4,6-trimethylphenyl)methanone;oxophosphane
CID 118610994
2-chloro-1-[2,4,6-trimethyl-3-[phenyl-(2,4,6-trimethylbenzoyl)phosphoryl]carbonylphenyl]ethanone
CID 140903554
[(2,3,4,5,6-pentamethylbenzoyl)-phenylphosphoryl]-(2,3,4,6-tetramethylphenyl)methanone
CID 18514326
[amino(phenyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 68512342
sodium phenyl-(2,4,6-trimethylbenzoyl)phosphinate
CID 23690966
CID 157152357
CID 157152357
[4-[[4-(ethanethioylsulfanylmethyl)-2,6-dimethylbenzoyl]-phenylphosphoryl]carbonyl-3,5-dimethylphenyl]methyl ethanedithioate
CID 158535793
(2,6-dimethylphenyl)-[(2-methyl-6-phenylbenzoyl)-phenylphosphoryl]methanone
CID 70014310
[phenyl(2-phenylprop-1-enyl)phosphoryl]-(2,4,6-trimethylphenyl)methanone
CID 91322259

Frequently Asked Questions

What is the IUPAC name of [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone?
The IUPAC name of [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone (CID 175769024) is [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone?
The canonical SMILES for [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone is [2H]c1c(C)cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)c([2H])c2C)c2ccccc2)c1C.
What is the InChIKey of [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone?
The InChIKey is GUCYFKSBFREPBC-XKIWCWMRSA-N. The full InChI is InChI=1S/C26H27O3P/c1-16-12-18(3)23(19(4)13-16)25(27)30(29,22-10-8-7-9-11-22)26(28)24-20(5)14-17(2)15-21(24)6/h7-15H,1-6H3/i12D,14D.
What are the key properties of [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone?
[(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone has a molecular weight of 420.49 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-deuterio-2,4,6-trimethylbenzoyl)-phenylphosphoryl]-(3-deuterio-2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 175769024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).