2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine

C22H11BF12N2O2 — CID 138982776

IUPAC2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
SMILESFC(F)(F)C1(C(F)(F)F)OB(c2ccccc2-c2ccc(-c3ccccn3)nc2)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H11BF12N2O2/c24-19(25,26)17(20(27,28)29)18(21(30,31)32,22(33,34)35)39-23(38-17)14-6-2-1-5-13(14)12-8-9-16(37-11-12)15-7-3-4-10-36-15/h1-11H
InChIKeyYZSSNDOYVHLBOU-UHFFFAOYSA-N
MW574.13 g/mol
LogP6.28
Rot. Bonds3

About 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine

2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine (PubChem CID 138982776) has the molecular formula C22H11BF12N2O2 and a molecular weight of 574.13 g/mol. Its IUPAC name is 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine.

Molecular Properties

Compound Name2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
PubChem CID138982776
Molecular FormulaC22H11BF12N2O2
Molecular Weight574.13 g/mol
Exact Mass574.07
IUPAC Name2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine
SMILESFC(F)(F)C1(C(F)(F)F)OB(c2ccccc2-c2ccc(-c3ccccn3)nc2)OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C22H11BF12N2O2/c24-19(25,26)17(20(27,28)29)18(21(30,31)32,22(33,34)35)39-23(38-17)14-6-2-1-5-13(14)12-8-9-16(37-11-12)15-7-3-4-10-36-15/h1-11H
InChIKeyYZSSNDOYVHLBOU-UHFFFAOYSA-N
XLogP6.28
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.13
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4'-Diphenyl-2,2'-bipyridine
CID 80259
2-Phenyl-5-(pyridin-4-ylmethyl)pyridine
CID 57330009
2-Phenyl-5-(pyridin-3-ylmethyl)pyridine
CID 57330010
5-((4-Methylpyridin-3-yl)methyl)-2-phenylpyridine
CID 57330085
5,5'-Bis(trifluoromethyl)-2,2'-bipyridyl
CID 589903
2-Phenyl-5-[[5-(trifluoromethyl)pyridin-3-yl]methyl]pyridine
CID 73347616
3-Fluoro-5-[(6-phenyl-3-pyridinyl)methyl]pyridine
CID 73356735
2-(2-Fluorophenyl)-5-[(5-methyl-3-pyridinyl)methyl]pyridine
CID 137633417
2-[Phenyl(2-pyridinyl)methyl]pyridine
CID 4110137
5-Phenyl-2,2'-bipyridine
CID 12982858
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

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?
The IUPAC name of 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine (CID 138982776) is 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine.
What is the SMILES notation for 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?
The canonical SMILES for 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine is FC(F)(F)C1(C(F)(F)F)OB(c2ccccc2-c2ccc(-c3ccccn3)nc2)OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?
The InChIKey is YZSSNDOYVHLBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11BF12N2O2/c24-19(25,26)17(20(27,28)29)18(21(30,31)32,22(33,34)35)39-23(38-17)14-6-2-1-5-13(14)12-8-9-16(37-11-12)15-7-3-4-10-36-15/h1-11H.
What are the key properties of 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine?
2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine has a molecular weight of 574.13 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yl-5-[2-[4,4,5,5-tetrakis(trifluoromethyl)-1,3,2-dioxaborolan-2-yl]phenyl]pyridine is sourced from PubChem (CID 138982776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).