bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate

C27H9BiF18O6 — CID 148775969

IUPACbis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(O[Bi](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/3C9H4F6O2.Bi/c3*10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h3*1-3H,(H,16,17);/q;;;+3/p-3
InChIKeyOJJCCVQXIBWFNR-UHFFFAOYSA-K
MW980.31 g/mol
LogP9.66
Rot. Bonds6

About bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate

bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate (PubChem CID 148775969) has the molecular formula C27H9BiF18O6 and a molecular weight of 980.31 g/mol. Its IUPAC name is bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namebis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
PubChem CID148775969
Molecular FormulaC27H9BiF18O6
Molecular Weight980.31 g/mol
Exact Mass979.99
IUPAC Namebis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate
SMILESO=C(O[Bi](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/3C9H4F6O2.Bi/c3*10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h3*1-3H,(H,16,17);/q;;;+3/p-3
InChIKeyOJJCCVQXIBWFNR-UHFFFAOYSA-K
XLogP9.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.31
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis[[2,4,6-tris(trifluoromethyl)benzoyl]oxy]bismuthanyl 2,4,6-tris(trifluoromethyl)benzoate
CID 172690132
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
(2,6-dimethylpyridin-1-ium-1-yl) 3,5-bis(trifluoromethyl)benzoate
CID 132506692
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
CID 87101400
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
[(Z)-(1-amino-2-chloroethylidene)amino] 3,5-bis(trifluoromethyl)benzoate
CID 6165270
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926
6-[3,5-bis(trifluoromethyl)benzoyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11235865
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796157

Frequently Asked Questions

What is the IUPAC name of bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate (CID 148775969) is bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate is O=C(O[Bi](OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)OC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate?
The InChIKey is OJJCCVQXIBWFNR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C9H4F6O2.Bi/c3*10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15;/h3*1-3H,(H,16,17);/q;;;+3/p-3.
What are the key properties of bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate?
bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate has a molecular weight of 980.31 g/mol, XLogP of 9.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[3,5-bis(trifluoromethyl)benzoyl]oxy]bismuthanyl 3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 148775969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).