1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C48H32BF24N — CID 139730817

IUPAC1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)Cc1cccc[n+]1Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C16H20N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14(2)12-16-10-6-7-11-17(16)13-15-8-4-3-5-9-15/h1-12H;3-11,14H,12-13H2,1-2H3/q-1;+1
InChIKeyVLZJZBKRQCGCFS-UHFFFAOYSA-N
MW1089.55 g/mol
LogP14.44
Rot. Bonds8

About 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 139730817) has the molecular formula C48H32BF24N and a molecular weight of 1089.55 g/mol. Its IUPAC name is 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID139730817
Molecular FormulaC48H32BF24N
Molecular Weight1089.55 g/mol
Exact Mass1089.22
IUPAC Name1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESCC(C)Cc1cccc[n+]1Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24.C16H20N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14(2)12-16-10-6-7-11-17(16)13-15-8-4-3-5-9-15/h1-12H;3-11,14H,12-13H2,1-2H3/q-1;+1
InChIKeyVLZJZBKRQCGCFS-UHFFFAOYSA-N
XLogP14.44
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001089.55
LogP ≤ 514.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-(2-methylpropyl)pyrazin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139736228
1-benzyl-2-methylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731969
1-benzyl-2-bromopyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731255
1-benzyl-2-(4-bromophenyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730976
1-benzyl-4-fluoropyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732501
1-[(4-propan-2-ylphenyl)methyl]pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139730992
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium
CID 139732167
1-benzyl-7-fluoroquinolin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139742783
1-(1-benzylpyridin-1-ium-2-yl)-2-chloroethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731352
1-benzyl-2-naphthalen-1-ylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732384
1-(2-benzylisoquinolin-2-ium-1-yl)-2-methylpropan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739876
1-(1-benzylpyridin-1-ium-2-yl)hexan-1-one;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139732286

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 139730817) is 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is CC(C)Cc1cccc[n+]1Cc1ccccc1.FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is VLZJZBKRQCGCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24.C16H20N/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57;1-14(2)12-16-10-6-7-11-17(16)13-15-8-4-3-5-9-15/h1-12H;3-11,14H,12-13H2,1-2H3/q-1;+1.
What are the key properties of 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1089.55 g/mol, XLogP of 14.44, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(2-methylpropyl)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139730817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).