bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide

C39H41BF10NP — CID 139041967

IUPACbis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide
SMILESCC(C)(C)c1cc(C(C)(C)C)c([P@]2C[C@H]2CC[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C39H41BF10NP/c1-37(2,3)20-17-22(38(4,5)6)36(23(18-20)39(7,8)9)52-19-21(52)13-14-40(51-15-11-10-12-16-51,24-26(41)30(45)34(49)31(46)27(24)42)25-28(43)32(47)35(50)33(48)29(25)44/h10-12,15-18,21H,13-14,19H2,1-9H3/t21-,52-/m1/s1
InChIKeyVMCKCBQWNVGGSU-RSGBJMIMSA-N
MW755.53 g/mol
LogP9.45
Rot. Bonds7

About bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide

bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide (PubChem CID 139041967) has the molecular formula C39H41BF10NP and a molecular weight of 755.53 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide
PubChem CID139041967
Molecular FormulaC39H41BF10NP
Molecular Weight755.53 g/mol
Exact Mass755.29
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide
SMILESCC(C)(C)c1cc(C(C)(C)C)c([P@]2C[C@H]2CC[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c(C(C)(C)C)c1
InChIInChI=1S/C39H41BF10NP/c1-37(2,3)20-17-22(38(4,5)6)36(23(18-20)39(7,8)9)52-19-21(52)13-14-40(51-15-11-10-12-16-51,24-26(41)30(45)34(49)31(46)27(24)42)25-28(43)32(47)35(50)33(48)29(25)44/h10-12,15-18,21H,13-14,19H2,1-9H3/t21-,52-/m1/s1
InChIKeyVMCKCBQWNVGGSU-RSGBJMIMSA-N
XLogP9.45
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.53
LogP ≤ 59.45
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'}

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Related Compounds

Rac-3-((Diphenylphosphoryl)(Phenyl)Methyl)Pyridine
CID 71520576
Pyphos
CID 11248299
1-[3,5-bis(trifluoromethyl)phenyl]-N-[(1S)-1-(2-diphenylphosphanylphenyl)ethyl]-1-pyridin-2-ylmethanimine
CID 134955581
(2-Fluoro-5-methyl-4-pyridinyl)-triphenylphosphanium
CID 135032973
[1-(2-Chloroprop-2-enyl)-3,5-dimethylidenecyclohexyl]methyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139052701
Chloro-(2,3,4,5,6-pentafluorophenyl)-[(2,3,4,5,6-pentafluorophenyl)-diphenylmethyl]-pyridin-1-ium-1-ylboranuide
CID 139100591
(4-Tert-butylpyridin-1-ium-1-yl)-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139127243
2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide
CID 139159104
Bis[2-bis(2,4,6-trimethylphenyl)phosphanylethyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139159105
[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139160055
2-Bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139161816
[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
CID 139164876

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide (CID 139041967) is bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide is CC(C)(C)c1cc(C(C)(C)C)c([P@]2C[C@H]2CC[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c(C(C)(C)C)c1.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide?
The InChIKey is VMCKCBQWNVGGSU-RSGBJMIMSA-N. The full InChI is InChI=1S/C39H41BF10NP/c1-37(2,3)20-17-22(38(4,5)6)36(23(18-20)39(7,8)9)52-19-21(52)13-14-40(51-15-11-10-12-16-51,24-26(41)30(45)34(49)31(46)27(24)42)25-28(43)32(47)35(50)33(48)29(25)44/h10-12,15-18,21H,13-14,19H2,1-9H3/t21-,52-/m1/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide?
bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide has a molecular weight of 755.53 g/mol, XLogP of 9.45, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-yl-[2-[(1R,2R)-1-(2,4,6-tritert-butylphenyl)phosphiran-2-yl]ethyl]boranuide is sourced from PubChem (CID 139041967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).