bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

C35H27BF10NOP — CID 139204956

IUPACbis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESCc1cc(C)c(P(O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C35H27BF10NOP/c1-16-12-18(3)34(19(4)13-16)49(35-20(5)14-17(2)15-21(35)6)48-36(47-10-8-7-9-11-47,22-24(37)28(41)32(45)29(42)25(22)38)23-26(39)30(43)33(46)31(44)27(23)40/h7-15H,1-6H3
InChIKeyCDVMURTUVXYBIH-UHFFFAOYSA-N
MW709.37 g/mol
LogP7.38
Rot. Bonds7

About bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide

bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (PubChem CID 139204956) has the molecular formula C35H27BF10NOP and a molecular weight of 709.37 g/mol. Its IUPAC name is bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Namebis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
PubChem CID139204956
Molecular FormulaC35H27BF10NOP
Molecular Weight709.37 g/mol
Exact Mass709.18
IUPAC Namebis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESCc1cc(C)c(P(O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C35H27BF10NOP/c1-16-12-18(3)34(19(4)13-16)49(35-20(5)14-17(2)15-21(35)6)48-36(47-10-8-7-9-11-47,22-24(37)28(41)32(45)29(42)25(22)38)23-26(39)30(43)33(46)31(44)27(23)40/h7-15H,1-6H3
InChIKeyCDVMURTUVXYBIH-UHFFFAOYSA-N
XLogP7.38
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.37
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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
Pyridine, 4,4'-((2,2'''',3,3'''',5,5'''',6,6''''-octafluoro(1,1':3',1'':3'',1''':3''',1''''-quinquephenyl)-4,4''''-diyl)bis(methylene))bis-
CID 12158472
N-octadecylisoquinolinium tetrakis[3,5-bis(trifluoromethyl)phenyl]borate
CID 129830401
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
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
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[3,5-bis(trifluoromethyl)phenyl]phosphorylmethyl]pyridine
CID 139149957
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

Frequently Asked Questions

What is the IUPAC name of bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The IUPAC name of bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (CID 139204956) is bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is Cc1cc(C)c(P(O[B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)[n+]2ccccc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The InChIKey is CDVMURTUVXYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BF10NOP/c1-16-12-18(3)34(19(4)13-16)49(35-20(5)14-17(2)15-21(35)6)48-36(47-10-8-7-9-11-47,22-24(37)28(41)32(45)29(42)25(22)38)23-26(39)30(43)33(46)31(44)27(23)40/h7-15H,1-6H3.
What are the key properties of bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide has a molecular weight of 709.37 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylphenyl)phosphanyloxy-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139204956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).