4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine

C26H44B3NO6 — CID 102111814

IUPAC4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine
SMILESCc1ccnc(CC(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C26H44B3NO6/c1-18-14-15-30-19(16-18)17-26(27-31-20(2,3)21(4,5)32-27,28-33-22(6,7)23(8,9)34-28)29-35-24(10,11)25(12,13)36-29/h14-16H,17H2,1-13H3
InChIKeyDOVQCEWRAZTUJB-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.03
Rot. Bonds5

About 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine

4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine (PubChem CID 102111814) has the molecular formula C26H44B3NO6 and a molecular weight of 499.08 g/mol. Its IUPAC name is 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine.

Molecular Properties

Compound Name4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine
PubChem CID102111814
Molecular FormulaC26H44B3NO6
Molecular Weight499.08 g/mol
Exact Mass499.34
IUPAC Name4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine
SMILESCc1ccnc(CC(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C26H44B3NO6/c1-18-14-15-30-19(16-18)17-26(27-31-20(2,3)21(4,5)32-27,28-33-22(6,7)23(8,9)34-28)29-35-24(10,11)25(12,13)36-29/h14-16H,17H2,1-13H3
InChIKeyDOVQCEWRAZTUJB-UHFFFAOYSA-N
XLogP5.03
TPSA68.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine with MolForge

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Related Compounds

4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734648
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2734656
Pyridine-2-boronic acid, pinacol ester
CID 11241171
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414272
2-Methylpyridine-4-boronic acid pinacol ester
CID 16414274
5-Methylpyridine-2-boronic acid, pinacol ester
CID 42614587
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
2-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)pyridine
CID 72208460
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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine?
The IUPAC name of 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine (CID 102111814) is 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine.
What is the SMILES notation for 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine?
The canonical SMILES for 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine is Cc1ccnc(CC(B2OC(C)(C)C(C)(C)O2)(B2OC(C)(C)C(C)(C)O2)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine?
The InChIKey is DOVQCEWRAZTUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44B3NO6/c1-18-14-15-30-19(16-18)17-26(27-31-20(2,3)21(4,5)32-27,28-33-22(6,7)23(8,9)34-28)29-35-24(10,11)25(12,13)36-29/h14-16H,17H2,1-13H3.
What are the key properties of 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine?
4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine has a molecular weight of 499.08 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2,2,2-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine is sourced from PubChem (CID 102111814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).