[4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide

C31H25B2F18NO2 — CID 139167352

IUPAC[4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide
SMILESCc1cc[n+]([BH-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C31H25B2F18NO2/c1-14-6-7-52(17(8-14)13-32-53-24(2,3)25(4,5)54-32)33(22-18(28(40,41)42)9-15(26(34,35)36)10-19(22)29(43,44)45)23-20(30(46,47)48)11-16(27(37,38)39)12-21(23)31(49,50)51/h6-12,33H,13H2,1-5H3
InChIKeyJRLHBRTYQGQNRF-UHFFFAOYSA-N
MW807.13 g/mol
LogP8.96
Rot. Bonds5

About [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide

[4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide (PubChem CID 139167352) has the molecular formula C31H25B2F18NO2 and a molecular weight of 807.13 g/mol. Its IUPAC name is [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Name[4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide
PubChem CID139167352
Molecular FormulaC31H25B2F18NO2
Molecular Weight807.13 g/mol
Exact Mass807.18
IUPAC Name[4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide
SMILESCc1cc[n+]([BH-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(CB2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C31H25B2F18NO2/c1-14-6-7-52(17(8-14)13-32-53-24(2,3)25(4,5)54-32)33(22-18(28(40,41)42)9-15(26(34,35)36)10-19(22)29(43,44)45)23-20(30(46,47)48)11-16(27(37,38)39)12-21(23)31(49,50)51/h6-12,33H,13H2,1-5H3
InChIKeyJRLHBRTYQGQNRF-UHFFFAOYSA-N
XLogP8.96
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.13
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide with MolForge

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Related Compounds

2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol ester
CID 45785708
2-Phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45786526
2-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 53482118
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[1-(trifluoromethyl)cyclopropyl]pyridine
CID 165917773
3-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 52915461
2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
2-Trifluoromethylpyridine-5-boronic acid pinacol ester
CID 45598120
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
2-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 57668831
4-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 58526497
2-(Difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535304

Frequently Asked Questions

What is the IUPAC name of [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide?
The IUPAC name of [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide (CID 139167352) is [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide is Cc1cc[n+]([BH-](c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(CB2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide?
The InChIKey is JRLHBRTYQGQNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25B2F18NO2/c1-14-6-7-52(17(8-14)13-32-53-24(2,3)25(4,5)54-32)33(22-18(28(40,41)42)9-15(26(34,35)36)10-19(22)29(43,44)45)23-20(30(46,47)48)11-16(27(37,38)39)12-21(23)31(49,50)51/h6-12,33H,13H2,1-5H3.
What are the key properties of [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide?
[4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide has a molecular weight of 807.13 g/mol, XLogP of 8.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]pyridin-1-ium-1-yl]-bis[2,4,6-tris(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 139167352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).