[(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C48H19BF21P — CID 139098366

IUPAC[(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC#Cc1ccccc1/C(=C\[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[P+](c1ccccc1)(c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C48H19BF21P/c1-2-21-11-9-10-16-25(21)28(71(23-12-5-3-6-13-23,24-14-7-4-8-15-24)27-19-22(47(65,66)67)17-18-26(27)48(68,69)70)20-49(29-32(50)38(56)44(62)39(57)33(29)51,30-34(52)40(58)45(63)41(59)35(30)53)31-36(54)42(60)46(64)43(61)37(31)55/h1,3-20H/b28-20+
InChIKeyREOYVBGDEPLGGO-VFCFBJKWSA-N
MW1036.42 g/mol
LogP11.84
Rot. Bonds9

About [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139098366) has the molecular formula C48H19BF21P and a molecular weight of 1036.42 g/mol. Its IUPAC name is [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139098366
Molecular FormulaC48H19BF21P
Molecular Weight1036.42 g/mol
Exact Mass1036.10
IUPAC Name[(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC#Cc1ccccc1/C(=C\[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[P+](c1ccccc1)(c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C48H19BF21P/c1-2-21-11-9-10-16-25(21)28(71(23-12-5-3-6-13-23,24-14-7-4-8-15-24)27-19-22(47(65,66)67)17-18-26(27)48(68,69)70)20-49(29-32(50)38(56)44(62)39(57)33(29)51,30-34(52)40(58)45(63)41(59)35(30)53)31-36(54)42(60)46(64)43(61)37(31)55/h1,3-20H/b28-20+
InChIKeyREOYVBGDEPLGGO-VFCFBJKWSA-N
XLogP11.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001036.42
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
CID 19690541
1-fluoro-2-phenyl-4-(trifluoromethyl)benzene
CID 46314964
(3S)-3-amino-3-[2,5-bis(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
CID 171228457
2-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 117266986
N-[2,5-bis(trifluoromethyl)phenyl]-1-(2-fluorophenyl)ethanimine
CID 10405506
2-ethynyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 135372433
potassium 2-(trifluoromethyl)benzoate
CID 162538888
2,4-bis(trifluoromethyl)-1-[2-(trifluoromethyl)phenyl]benzene
CID 134617711
1-ethynyl-2-[4-(trifluoromethyl)phenoxy]benzene
CID 155883074
1-[(Z)-2-fluoro-1-phenylselanylethenyl]selanyl-4-(trifluoromethyl)benzene
CID 134932147
2-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 42614308
1-[2,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 146009239

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139098366) is [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is C#Cc1ccccc1/C(=C\[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[P+](c1ccccc1)(c1ccccc1)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is REOYVBGDEPLGGO-VFCFBJKWSA-N. The full InChI is InChI=1S/C48H19BF21P/c1-2-21-11-9-10-16-25(21)28(71(23-12-5-3-6-13-23,24-14-7-4-8-15-24)27-19-22(47(65,66)67)17-18-26(27)48(68,69)70)20-49(29-32(50)38(56)44(62)39(57)33(29)51,30-34(52)40(58)45(63)41(59)35(30)53)31-36(54)42(60)46(64)43(61)37(31)55/h1,3-20H/b28-20+.
What are the key properties of [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 1036.42 g/mol, XLogP of 11.84, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[[2,5-bis(trifluoromethyl)phenyl]-diphenylphosphaniumyl]-2-(2-ethynylphenyl)ethenyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139098366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).