[3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide

C44H50BF6O2P — CID 175358013

IUPAC[3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide
SMILESCc1cc(C)c([B-](c2c(C)cc(C)cc2C)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.FC(F)(F)Oc1cc([PH3+])cc(OC(F)(F)F)c1
InChIInChI=1S/C36H44B.C8H5F6O2P/c1-21-13-25(5)33(26(6)14-21)37(34-27(7)15-22(2)16-28(34)8,35-29(9)17-23(3)18-30(35)10)36-31(11)19-24(4)20-32(36)12;9-7(10,11)15-4-1-5(3-6(17)2-4)16-8(12,13)14/h13-20H,1-12H3;1-3H,17H2/q-1;/p+1
InChIKeyXIRXCWQCXCPWHT-UHFFFAOYSA-O
MW766.66 g/mol
LogP9.48
Rot. Bonds6

About [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide

[3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide (PubChem CID 175358013) has the molecular formula C44H50BF6O2P and a molecular weight of 766.66 g/mol. Its IUPAC name is [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide.

Molecular Properties

Compound Name[3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide
PubChem CID175358013
Molecular FormulaC44H50BF6O2P
Molecular Weight766.66 g/mol
Exact Mass766.35
IUPAC Name[3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide
SMILESCc1cc(C)c([B-](c2c(C)cc(C)cc2C)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.FC(F)(F)Oc1cc([PH3+])cc(OC(F)(F)F)c1
InChIInChI=1S/C36H44B.C8H5F6O2P/c1-21-13-25(5)33(26(6)14-21)37(34-27(7)15-22(2)16-28(34)8,35-29(9)17-23(3)18-30(35)10)36-31(11)19-24(4)20-32(36)12;9-7(10,11)15-4-1-5(3-6(17)2-4)16-8(12,13)14/h13-20H,1-12H3;1-3H,17H2/q-1;/p+1
InChIKeyXIRXCWQCXCPWHT-UHFFFAOYSA-O
XLogP9.48
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.66
LogP ≤ 59.48
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

3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
N,N-dimethyl-3-[3-methyl-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 170866091
1,5-dimethyl-2,3-bis(trifluoromethoxy)benzene
CID 59592266
3,5-bis(trifluoromethoxy)benzenethiol
CID 87333511
[4-(trifluoromethoxy)phenyl]phosphanium tetrafluoroborate
CID 175358014
4-methyl-2,6-bis[3-(trifluoromethoxy)phenyl]aniline
CID 23628482
2-[[3-methyl-5-(trifluoromethoxy)phenyl]methoxy]ethanamine
CID 90212514
methane;1-methyl-4-(trifluoromethoxy)benzene
CID 160675977
2-methyl-1-propan-2-yl-4-(trifluoromethoxy)benzene
CID 59734586
1-chloro-3-ethyl-5-(trifluoromethoxy)benzene;ethane
CID 143344817
2-[3-(2-hydroxyethyl)-5-(trifluoromethoxy)phenyl]ethanol
CID 170887317
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide?
The IUPAC name of [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide (CID 175358013) is [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide.
What is the SMILES notation for [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide?
The canonical SMILES for [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide is Cc1cc(C)c([B-](c2c(C)cc(C)cc2C)(c2c(C)cc(C)cc2C)c2c(C)cc(C)cc2C)c(C)c1.FC(F)(F)Oc1cc([PH3+])cc(OC(F)(F)F)c1.
What is the InChIKey of [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide?
The InChIKey is XIRXCWQCXCPWHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H44B.C8H5F6O2P/c1-21-13-25(5)33(26(6)14-21)37(34-27(7)15-22(2)16-28(34)8,35-29(9)17-23(3)18-30(35)10)36-31(11)19-24(4)20-32(36)12;9-7(10,11)15-4-1-5(3-6(17)2-4)16-8(12,13)14/h13-20H,1-12H3;1-3H,17H2/q-1;/p+1.
What are the key properties of [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide?
[3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide has a molecular weight of 766.66 g/mol, XLogP of 9.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethoxy)phenyl]phosphanium;tetrakis(2,4,6-trimethylphenyl)boranuide is sourced from PubChem (CID 175358013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).