[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)

C78H83BF6O5P2 — CID 160713573

IUPAC[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
SMILESCc1cc(C)c([P+](CC(=O)c2ccccc2)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c([P+](CC(=O)c2ccccc2)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C35H40OP.C8H3BF6O3/c2*1-22-15-25(4)33(26(5)16-22)37(21-32(36)31-13-11-10-12-14-31,34-27(6)17-23(2)18-28(34)7)35-29(8)19-24(3)20-30(35)9;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*10-20H,21H2,1-9H3;1-3H/q2*+1;-2
InChIKeyRSEFHDKHRKOPCD-UHFFFAOYSA-N
MW1287.26 g/mol
LogP16.09
Rot. Bonds14

About [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)

[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium) (PubChem CID 160713573) has the molecular formula C78H83BF6O5P2 and a molecular weight of 1287.26 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium).

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
PubChem CID160713573
Molecular FormulaC78H83BF6O5P2
Molecular Weight1287.26 g/mol
Exact Mass1286.57
IUPAC Name[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)
SMILESCc1cc(C)c([P+](CC(=O)c2ccccc2)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c([P+](CC(=O)c2ccccc2)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/2C35H40OP.C8H3BF6O3/c2*1-22-15-25(4)33(26(5)16-22)37(21-32(36)31-13-11-10-12-14-31,34-27(6)17-23(2)18-28(34)7)35-29(8)19-24(3)20-30(35)9;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*10-20H,21H2,1-9H3;1-3H/q2*+1;-2
InChIKeyRSEFHDKHRKOPCD-UHFFFAOYSA-N
XLogP16.09
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001287.26
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(tris(fluoromethyl)-phenacylphosphanium)
CID 159344094
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(4-ethoxycarbonylphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 158959550
bis([2-(2-benzoylphenyl)-2-oxoethyl]-triphenylphosphanium);[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane
CID 157251041
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis([2-(2-methoxyphenyl)-2-oxoethyl]-triphenylphosphanium)
CID 157387289
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis((2-oxo-2-tetracen-5-ylethyl)-triphenylphosphanium)
CID 159506476
[3,5-bis(trifluoromethyl)phenyl] bis[tris(2,5-dimethylphenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734758
[3,5-bis(trifluoromethyl)phenyl] bis[[2-(4-hydroxyphenyl)-2-oxoethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734331
azidomethyl-phenacyl-(2,4,6-trimethylphenyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728004
[3,5-bis(trifluoromethyl)phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 123792334
[3,5-bis(trifluoromethyl)phenyl] bis[tris(4-cyanophenyl)-phenacyl-λ5-phosphanyl] borate
CID 139734312
3-[2-methyl-4-(trifluoromethyl)phenyl]-1-phenylpropan-1-one
CID 102755961
[3,5-bis(trifluoromethyl)phenyl] bis[[2-oxo-2-(4-propylphenyl)ethyl]-triphenyl-λ5-phosphanyl] borate
CID 139734545

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)?
The IUPAC name of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium) (CID 160713573) is [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium).
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium) is Cc1cc(C)c([P+](CC(=O)c2ccccc2)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.Cc1cc(C)c([P+](CC(=O)c2ccccc2)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.[O-]B([O-])Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)?
The InChIKey is RSEFHDKHRKOPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H40OP.C8H3BF6O3/c2*1-22-15-25(4)33(26(5)16-22)37(21-32(36)31-13-11-10-12-14-31,34-27(6)17-23(2)18-28(34)7)35-29(8)19-24(3)20-30(35)9;10-7(11,12)4-1-5(8(13,14)15)3-6(2-4)18-9(16)17/h2*10-20H,21H2,1-9H3;1-3H/q2*+1;-2.
What are the key properties of [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium)?
[3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium) has a molecular weight of 1287.26 g/mol, XLogP of 16.09, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenoxy]-dioxidoborane;bis(phenacyl-tris(2,4,6-trimethylphenyl)phosphanium) is sourced from PubChem (CID 160713573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).