[3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide

C34H30BF6O2P — CID 175358027

IUPAC[3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide
SMILESFC(F)(F)COc1cc([PH3+])cc(OCC(F)(F)F)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H9F6O2P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;11-9(12,13)4-17-6-1-7(3-8(19)2-6)18-5-10(14,15)16/h1-20H;1-3H,4-5,19H2/q-1;/p+1
InChIKeyCLKQOUVADHTABN-UHFFFAOYSA-O
MW626.39 g/mol
LogP5.87
Rot. Bonds8

About [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide

[3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide (PubChem CID 175358027) has the molecular formula C34H30BF6O2P and a molecular weight of 626.39 g/mol. Its IUPAC name is [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide.

Molecular Properties

Compound Name[3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide
PubChem CID175358027
Molecular FormulaC34H30BF6O2P
Molecular Weight626.39 g/mol
Exact Mass626.20
IUPAC Name[3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide
SMILESFC(F)(F)COc1cc([PH3+])cc(OCC(F)(F)F)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H20B.C10H9F6O2P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;11-9(12,13)4-17-6-1-7(3-8(19)2-6)18-5-10(14,15)16/h1-20H;1-3H,4-5,19H2/q-1;/p+1
InChIKeyCLKQOUVADHTABN-UHFFFAOYSA-O
XLogP5.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.39
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroethoxy)naphthalene
CID 21269180
phenol;2,2,2-trifluoroethoxybenzene
CID 174967121
sulfuryl dichloride;2,2,2-trifluoroethoxybenzene
CID 87396424
tetraphenylboranuide tetrafluoroborate
CID 87564099
trifluoro-[6-(2,2,2-trifluoroethoxy)naphthalen-2-yl]boranuide
CID 63677265
1-phenyl-2-(2,2,2-trifluoroethoxy)benzene
CID 86122224
2-(bromomethyl)-1,3-difluoro-5-(2,2,2-trifluoroethoxy)benzene
CID 118975363
acetylene;1,4-bis(2,2,2-trifluoroethoxy)benzene;ethane
CID 143388365
N-[3-(2,2,3,3-tetrafluoropropoxy)-5-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 22203437
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
[3-methyl-5-(trifluoromethyl)phenyl]-triphenylboranuide
CID 158071120
1,3-bis(phenylmethoxy)-5-(2,2,2-trifluoroethyl)benzene
CID 159571173

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide?
The IUPAC name of [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide (CID 175358027) is [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide.
What is the SMILES notation for [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide?
The canonical SMILES for [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide is FC(F)(F)COc1cc([PH3+])cc(OCC(F)(F)F)c1.c1ccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide?
The InChIKey is CLKQOUVADHTABN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H20B.C10H9F6O2P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;11-9(12,13)4-17-6-1-7(3-8(19)2-6)18-5-10(14,15)16/h1-20H;1-3H,4-5,19H2/q-1;/p+1.
What are the key properties of [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide?
[3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide has a molecular weight of 626.39 g/mol, XLogP of 5.87, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(2,2,2-trifluoroethoxy)phenyl]phosphanium;tetraphenylboranuide is sourced from PubChem (CID 175358027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).