2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide

C36H40BF5NP — CID 139159104

IUPAC2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide
SMILESCCC/C=C/[B@-](CCP(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1
InChIInChI=1S/C36H40BF5NP/c1-8-9-11-14-37(43-16-12-10-13-17-43,29-30(38)32(40)34(42)33(41)31(29)39)15-18-44(35-25(4)19-23(2)20-26(35)5)36-27(6)21-24(3)22-28(36)7/h10-14,16-17,19-22H,8-9,15,18H2,1-7H3/b14-11+/t37-/m0/s1
InChIKeyBXACTQIYXMJCAU-UWZWCGGOSA-N
MW623.50 g/mol
LogP8.25
Rot. Bonds10

About 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide

2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide (PubChem CID 139159104) has the molecular formula C36H40BF5NP and a molecular weight of 623.50 g/mol. Its IUPAC name is 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide.

Molecular Properties

Compound Name2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide
PubChem CID139159104
Molecular FormulaC36H40BF5NP
Molecular Weight623.50 g/mol
Exact Mass623.29
IUPAC Name2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide
SMILESCCC/C=C/[B@-](CCP(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1
InChIInChI=1S/C36H40BF5NP/c1-8-9-11-14-37(43-16-12-10-13-17-43,29-30(38)32(40)34(42)33(41)31(29)39)15-18-44(35-25(4)19-23(2)20-26(35)5)36-27(6)21-24(3)22-28(36)7/h10-14,16-17,19-22H,8-9,15,18H2,1-7H3/b14-11+/t37-/m0/s1
InChIKeyBXACTQIYXMJCAU-UWZWCGGOSA-N
XLogP8.25
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.50
LogP ≤ 58.25
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
3-[2-[4-Fluoro-2-[3-(trifluoromethyl)phenyl]phenyl]-1-pyridin-3-ylethyl]pyridine
CID 67264841
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
Pyphos
CID 11248299
3-[(E)-2-phenyl-1-[4-(trifluoromethyl)phenyl]but-1-enyl]pyridine
CID 12111118
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

Frequently Asked Questions

What is the IUPAC name of 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide?
The IUPAC name of 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide (CID 139159104) is 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide.
What is the SMILES notation for 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide?
The canonical SMILES for 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide is CCC/C=C/[B@-](CCP(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)(c1c(F)c(F)c(F)c(F)c1F)[n+]1ccccc1.
What is the InChIKey of 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide?
The InChIKey is BXACTQIYXMJCAU-UWZWCGGOSA-N. The full InChI is InChI=1S/C36H40BF5NP/c1-8-9-11-14-37(43-16-12-10-13-17-43,29-30(38)32(40)34(42)33(41)31(29)39)15-18-44(35-25(4)19-23(2)20-26(35)5)36-27(6)21-24(3)22-28(36)7/h10-14,16-17,19-22H,8-9,15,18H2,1-7H3/b14-11+/t37-/m0/s1.
What are the key properties of 2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide?
2-bis(2,4,6-trimethylphenyl)phosphanylethyl-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide has a molecular weight of 623.50 g/mol, XLogP of 8.25, 10 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-(2,3,4,5,6-pentafluorophenyl)-[(E)-pent-1-enyl]-pyridin-1-ium-1-ylboranuide is sourced from PubChem (CID 139159104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).