[2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone

C22H8Cl5F6O3P — CID 18514428

IUPAC[2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone
SMILESO=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C22H8Cl5F6O3P/c23-14-13(15(24)17(26)18(27)16(14)25)20(35)37(36,9-5-2-1-3-6-9)19(34)12-10(21(28,29)30)7-4-8-11(12)22(31,32)33/h1-8H
InChIKeyVPYGKQGRMZCCLI-UHFFFAOYSA-N
MW642.53 g/mol
LogP9.66
Rot. Bonds5

About [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone

[2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone (PubChem CID 18514428) has the molecular formula C22H8Cl5F6O3P and a molecular weight of 642.53 g/mol. Its IUPAC name is [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone.

Molecular Properties

Compound Name[2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone
PubChem CID18514428
Molecular FormulaC22H8Cl5F6O3P
Molecular Weight642.53 g/mol
Exact Mass639.86
IUPAC Name[2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone
SMILESO=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1
InChIInChI=1S/C22H8Cl5F6O3P/c23-14-13(15(24)17(26)18(27)16(14)25)20(35)37(36,9-5-2-1-3-6-9)19(34)12-10(21(28,29)30)7-4-8-11(12)22(31,32)33/h1-8H
InChIKeyVPYGKQGRMZCCLI-UHFFFAOYSA-N
XLogP9.66
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.53
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2,6-Bis(trifluoromethyl)phenyl]-[phenyl-(2,4,6-trichlorobenzoyl)phosphoryl]methanone
CID 18513747
[[2,6-Bis(trifluoromethyl)benzoyl]-phenylphosphoryl]-(2-chloro-6-methylphenyl)methanone
CID 18513882
[2,6-Bis(trifluoromethyl)phenyl]-[(2,6-dichlorobenzoyl)-phenylphosphoryl]methanone
CID 18514010
[2,6-Bis(trifluoromethyl)phenyl]-[phenyl-(2,3,6-trichlorobenzoyl)phosphoryl]methanone
CID 18514074
[2,6-Bis(trifluoromethyl)phenyl]-[phenyl-(2,3,5,6-tetrachlorobenzoyl)phosphoryl]methanone
CID 18514241
(3-Benzoyl-2,4,6-trichlorophenyl)-[2,6-bis(trifluoromethyl)benzoyl]-oxophosphanium
CID 88106172
[[2,6-Bis(trifluoromethyl)benzoyl]-(2-chloro-6-methylphenyl)phosphoryl]-phenylmethanone
CID 88107254
(4-Benzoyl-2,3,5,6-tetrachlorophenyl)-[2,6-bis(trifluoromethyl)benzoyl]-oxophosphanium
CID 88107346
[3-Benzoyl-2,6-bis(trifluoromethyl)phenyl]-(2,6-dichlorobenzoyl)-oxophosphanium
CID 88107521
[[2,6-Bis(trifluoromethyl)benzoyl]-(2,6-dichloro-3-methylphenyl)phosphoryl]-phenylmethanone
CID 88107546
[2,6-Bis(trifluoromethyl)phenyl]-[(2,6-dichloro-3-methylbenzoyl)-phenylphosphoryl]methanone
CID 88107548
(3-Benzoyl-2,6-dichlorophenyl)-[2,6-bis(trifluoromethyl)benzoyl]-oxophosphanium
CID 88108211

Frequently Asked Questions

What is the IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone?
The IUPAC name of [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone (CID 18514428) is [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone.
What is the SMILES notation for [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone?
The canonical SMILES for [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone is O=C(c1c(C(F)(F)F)cccc1C(F)(F)F)P(=O)(C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)c1ccccc1.
What is the InChIKey of [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone?
The InChIKey is VPYGKQGRMZCCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Cl5F6O3P/c23-14-13(15(24)17(26)18(27)16(14)25)20(35)37(36,9-5-2-1-3-6-9)19(34)12-10(21(28,29)30)7-4-8-11(12)22(31,32)33/h1-8H.
What are the key properties of [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone?
[2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone has a molecular weight of 642.53 g/mol, XLogP of 9.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-bis(trifluoromethyl)phenyl]-[(2,3,4,5,6-pentachlorobenzoyl)-phenylphosphoryl]methanone is sourced from PubChem (CID 18514428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).