bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane

C74H55BF6O7P2 — CID 157251041

IUPACbis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)c1ccccc1.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)c1ccccc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C33H26O2P.C8H3BF6O3/c2*34-32(30-23-13-14-24-31(30)33(35)26-15-5-1-6-16-26)25-36(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-24H,25H2;1-3H/q2*+1;-2
InChIKeyAWIRVEUEVFCZOU-UHFFFAOYSA-N
MW1243.00 g/mol
LogP13.00
Rot. Bonds18

About bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane

bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane (PubChem CID 157251041) has the molecular formula C74H55BF6O7P2 and a molecular weight of 1243.00 g/mol. Its IUPAC name is bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane.

Molecular Properties

Compound Namebis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
PubChem CID157251041
Molecular FormulaC74H55BF6O7P2
Molecular Weight1243.00 g/mol
Exact Mass1242.34
IUPAC Namebis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
SMILESO=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)c1ccccc1.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)c1ccccc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C33H26O2P.C8H3BF6O3/c2*34-32(30-23-13-14-24-31(30)33(35)26-15-5-1-6-16-26)25-36(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-24H,25H2;1-3H/q2*+1;-2
InChIKeyAWIRVEUEVFCZOU-UHFFFAOYSA-N
XLogP13.00
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001243.00
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 157387289
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 158959550
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)
CID 159506476
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(tris(fluoromethyl)-phenacylphosphanium)
CID 159344094
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
CID 160713573
bis[(2-benzoylphenyl)methyl-triphenyl-λ5-phosphanyl] [3,5-bis(trifluoromethyl)phenyl] borate
CID 139734737
1-(2-benzoylphenyl)-3,3,3-trifluoropropan-1-one
CID 174384759
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(2-nitrophenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734424
tris(3-carboxyphenyl)-phenacylphosphanium
CID 139734727
(2-oxo-2-phenoxyethyl)-triphenylphosphanium tetrafluoroborate
CID 10600883
[3,5-bis(trifluoromethyl)phenyl]-(2-bromophenyl)methanone
CID 172878103
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734331

Frequently Asked Questions

What is the IUPAC name of bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane?
The IUPAC name of bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane (CID 157251041) is bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane.
What is the SMILES notation for bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane?
The canonical SMILES for bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane is O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)c1ccccc1.O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1C(=O)c1ccccc1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane?
The InChIKey is AWIRVEUEVFCZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H26O2P.C8H3BF6O3/c2*34-32(30-23-13-14-24-31(30)33(35)26-15-5-1-6-16-26)25-36(27-17-7-2-8-18-27,28-19-9-3-10-20-28)29-21-11-4-12-22-29;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*1-24H,25H2;1-3H/q2*+1;-2.
What are the key properties of bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane?
bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane has a molecular weight of 1243.00 g/mol, XLogP of 13.00, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane is sourced from PubChem (CID 157251041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).