[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

C32H11BF20NP — CID 139160055

IUPAC[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESC[C@H](C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)P(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H11BF20NP/c1-8(55(31-27(50)23(46)21(44)24(47)28(31)51)32-29(52)25(48)22(45)26(49)30(32)53)7-33(54-5-3-2-4-6-54,9-11(34)15(38)19(42)16(39)12(9)35)10-13(36)17(40)20(43)18(41)14(10)37/h2-6,8H,7H2,1H3/t8-/m1/s1
InChIKeyGAKVEIKAAGVTCV-MRVPVSSYSA-N
MW831.19 g/mol
LogP7.89
Rot. Bonds8

About [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (PubChem CID 139160055) has the molecular formula C32H11BF20NP and a molecular weight of 831.19 g/mol. Its IUPAC name is [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Name[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
PubChem CID139160055
Molecular FormulaC32H11BF20NP
Molecular Weight831.19 g/mol
Exact Mass831.04
IUPAC Name[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESC[C@H](C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)P(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H11BF20NP/c1-8(55(31-27(50)23(46)21(44)24(47)28(31)51)32-29(52)25(48)22(45)26(49)30(32)53)7-33(54-5-3-2-4-6-54,9-11(34)15(38)19(42)16(39)12(9)35)10-13(36)17(40)20(43)18(41)14(10)37/h2-6,8H,7H2,1H3/t8-/m1/s1
InChIKeyGAKVEIKAAGVTCV-MRVPVSSYSA-N
XLogP7.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.19
LogP ≤ 57.89
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

2-Pyridyldiphenylphosphine
CID 621893
Triphenyl(2-pyridylmethyl)phosphonium chloride hydrochloride
CID 16213046
Triphenyl(2-pyridinylmethyl)phosphonium
CID 4691582
Phosphine, [2-(dipyridinylphosphino)ethyl]diphenyl-
CID 400499
(1,5-Cyclooctadiene)pyridine(tricyclohexylphosphine)iridium hexafluorophosphate
CID 5702647
Triphenyl(3-pyridylmethyl)phosphonium chloride
CID 22325077
(Tricyclohexylphosphine)(1,5-cyclooctadiene)(pyridine)iridium(I) hexafluorophosphate
CID 132274312
Triphenyl(pyridin-1-ium-1-yl)borate
CID 21598381
(1,5-Cyclooctadiene)(pyridine)(tricyclohexylphosphine)-iridium(I) hexafluorophosphate
CID 2734563
Pyridine triphenylborane
CID 10925275
Tris(pentafluorophenyl)-4-pyridylethylgermane
CID 134820839
Pyridine, 2-(diphenylphosphinothioyl)-
CID 3296042

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The IUPAC name of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (CID 139160055) is [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is C[C@H](C[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1)P(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The InChIKey is GAKVEIKAAGVTCV-MRVPVSSYSA-N. The full InChI is InChI=1S/C32H11BF20NP/c1-8(55(31-27(50)23(46)21(44)24(47)28(31)51)32-29(52)25(48)22(45)26(49)30(32)53)7-33(54-5-3-2-4-6-54,9-11(34)15(38)19(42)16(39)12(9)35)10-13(36)17(40)20(43)18(41)14(10)37/h2-6,8H,7H2,1H3/t8-/m1/s1.
What are the key properties of [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
[(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide has a molecular weight of 831.19 g/mol, XLogP of 7.89, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-bis(2,3,4,5,6-pentafluorophenyl)phosphanylpropyl]-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139160055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).