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

C37H31BF10NP — CID 139161816

IUPAC2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESCc1cc(C)c(P(CC[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/C37H31BF10NP/c1-18-14-20(3)36(21(4)15-18)50(37-22(5)16-19(2)17-23(37)6)13-10-38(49-11-8-7-9-12-49,24-26(39)30(43)34(47)31(44)27(24)40)25-28(41)32(45)35(48)33(46)29(25)42/h7-9,11-12,14-17H,10,13H2,1-6H3
InChIKeyZLOGNOWBPSAAON-UHFFFAOYSA-N
MW721.43 g/mol
LogP7.96
Rot. Bonds8

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

2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (PubChem CID 139161816) has the molecular formula C37H31BF10NP and a molecular weight of 721.43 g/mol. Its IUPAC name is 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Name2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
PubChem CID139161816
Molecular FormulaC37H31BF10NP
Molecular Weight721.43 g/mol
Exact Mass721.21
IUPAC Name2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide
SMILESCc1cc(C)c(P(CC[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/C37H31BF10NP/c1-18-14-20(3)36(21(4)15-18)50(37-22(5)16-19(2)17-23(37)6)13-10-38(49-11-8-7-9-12-49,24-26(39)30(43)34(47)31(44)27(24)40)25-28(41)32(45)35(48)33(46)29(25)42/h7-9,11-12,14-17H,10,13H2,1-6H3
InChIKeyZLOGNOWBPSAAON-UHFFFAOYSA-N
XLogP7.96
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.43
LogP ≤ 57.96
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

1-(Triphenylmethyl)pyridinium tetrafluoroborate
CID 9909412
Rac-3-((Diphenylphosphoryl)(Phenyl)Methyl)Pyridine
CID 71520576
Triphenyl(4-pyridylmethyl)phosphonium chloride
CID 11784096
4-[(Triphenylphosphonio)methyl]pyridinium chloride
CID 21255469
Triphenyl(3-pyridylmethyl)phosphonium chloride
CID 22325077
3-[6-(4-Fluoro-2-methylphenyl)naphthalen-1-yl]pyridine
CID 44446310
Tris(pentafluorophenyl)-4-pyridylethylgermane
CID 134820839
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-(3-Fluoro-2,6-diphenylphenyl)pyridine
CID 135011802
(2-Fluoro-5-methyl-4-pyridinyl)-triphenylphosphanium
CID 135032973

Frequently Asked Questions

What is the IUPAC name of 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The IUPAC name of 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide (CID 139161816) is 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is Cc1cc(C)c(P(CC[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 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
The InChIKey is ZLOGNOWBPSAAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31BF10NP/c1-18-14-20(3)36(21(4)15-18)50(37-22(5)16-19(2)17-23(37)6)13-10-38(49-11-8-7-9-12-49,24-26(39)30(43)34(47)31(44)27(24)40)25-28(41)32(45)35(48)33(46)29(25)42/h7-9,11-12,14-17H,10,13H2,1-6H3.
What are the key properties of 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide?
2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide has a molecular weight of 721.43 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-bis(2,3,4,5,6-pentafluorophenyl)-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139161816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).