[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone

C27H23F6O2P — CID 141016659

IUPAC[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone
SMILESCc1c(C)c(C)c(C(=O)P(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c2ccccc2)c(C)c1C
InChIInChI=1S/C27H23F6O2P/c1-14-15(2)17(4)22(18(5)16(14)3)24(34)36(19-10-7-6-8-11-19)25(35)23-20(26(28,29)30)12-9-13-21(23)27(31,32)33/h6-13H,1-5H3
InChIKeyKDZQVIFSWDGKCT-UHFFFAOYSA-N
MW524.44 g/mol
LogP8.05
Rot. Bonds5

About [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone

[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone (PubChem CID 141016659) has the molecular formula C27H23F6O2P and a molecular weight of 524.44 g/mol. Its IUPAC name is [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone.

Molecular Properties

Compound Name[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone
PubChem CID141016659
Molecular FormulaC27H23F6O2P
Molecular Weight524.44 g/mol
Exact Mass524.13
IUPAC Name[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone
SMILESCc1c(C)c(C)c(C(=O)P(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c2ccccc2)c(C)c1C
InChIInChI=1S/C27H23F6O2P/c1-14-15(2)17(4)22(18(5)16(14)3)24(34)36(19-10-7-6-8-11-19)25(35)23-20(26(28,29)30)12-9-13-21(23)27(31,32)33/h6-13H,1-5H3
InChIKeyKDZQVIFSWDGKCT-UHFFFAOYSA-N
XLogP8.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone?
The IUPAC name of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone (CID 141016659) is [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone.
What is the SMILES notation for [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone?
The canonical SMILES for [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone is Cc1c(C)c(C)c(C(=O)P(C(=O)c2c(C(F)(F)F)cccc2C(F)(F)F)c2ccccc2)c(C)c1C.
What is the InChIKey of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone?
The InChIKey is KDZQVIFSWDGKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6O2P/c1-14-15(2)17(4)22(18(5)16(14)3)24(34)36(19-10-7-6-8-11-19)25(35)23-20(26(28,29)30)12-9-13-21(23)27(31,32)33/h6-13H,1-5H3.
What are the key properties of [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone?
[[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone has a molecular weight of 524.44 g/mol, XLogP of 8.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[2,6-bis(trifluoromethyl)benzoyl]-phenylphosphanyl]-(2,3,4,5,6-pentamethylphenyl)methanone is sourced from PubChem (CID 141016659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).