pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide

C29H39B2NO2 — CID 139051574

IUPACpyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide
SMILESCc1cc(C)c([B-](B2OC(C)(C)C(C)(C)O2)(c2c(C)cc(C)cc2C)[n+]2ccccc2)c(C)c1
InChIInChI=1S/C29H39B2NO2/c1-20-16-22(3)26(23(4)17-20)31(32-14-12-11-13-15-32,27-24(5)18-21(2)19-25(27)6)30-33-28(7,8)29(9,10)34-30/h11-19H,1-10H3
InChIKeyMHVOCCRFQJGVSF-UHFFFAOYSA-N
MW455.26 g/mol
LogP4.60
Rot. Bonds4

About pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide

pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide (PubChem CID 139051574) has the molecular formula C29H39B2NO2 and a molecular weight of 455.26 g/mol. Its IUPAC name is pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide.

Molecular Properties

Compound Namepyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide
PubChem CID139051574
Molecular FormulaC29H39B2NO2
Molecular Weight455.26 g/mol
Exact Mass455.32
IUPAC Namepyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide
SMILESCc1cc(C)c([B-](B2OC(C)(C)C(C)(C)O2)(c2c(C)cc(C)cc2C)[n+]2ccccc2)c(C)c1
InChIInChI=1S/C29H39B2NO2/c1-20-16-22(3)26(23(4)17-20)31(32-14-12-11-13-15-32,27-24(5)18-21(2)19-25(27)6)30-33-28(7,8)29(9,10)34-30/h11-19H,1-10H3
InChIKeyMHVOCCRFQJGVSF-UHFFFAOYSA-N
XLogP4.60
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 2760594
6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 16102695
5-Methylpyridine-2-boronic acid, pinacol ester
CID 42614587
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
3-(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)pyridine
CID 52915461
3-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)pyridine
CID 57982716
2-(4-Fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755190
3-Methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 45588135
2-(4-Fluorophenyl)pyridine-4-boronic acid pinacol ester
CID 45786006
4-Methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 57370080
4-[3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide?
The IUPAC name of pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide (CID 139051574) is pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide.
What is the SMILES notation for pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide?
The canonical SMILES for pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide is Cc1cc(C)c([B-](B2OC(C)(C)C(C)(C)O2)(c2c(C)cc(C)cc2C)[n+]2ccccc2)c(C)c1.
What is the InChIKey of pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide?
The InChIKey is MHVOCCRFQJGVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39B2NO2/c1-20-16-22(3)26(23(4)17-20)31(32-14-12-11-13-15-32,27-24(5)18-21(2)19-25(27)6)30-33-28(7,8)29(9,10)34-30/h11-19H,1-10H3.
What are the key properties of pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide?
pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide has a molecular weight of 455.26 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-bis(2,4,6-trimethylphenyl)boranuide is sourced from PubChem (CID 139051574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).