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

C22H23BN2O2 — CID 59638589

IUPAC3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccnc3)c2)OC1(C)C
InChIInChI=1S/C22H23BN2O2/c1-21(2)22(3,4)27-23(26-21)20-12-18(16-7-5-9-24-14-16)11-19(13-20)17-8-6-10-25-15-17/h5-15H,1-4H3
InChIKeyJABHZBARFZANBW-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.11
Rot. Bonds3

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

3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (PubChem CID 59638589) has the molecular formula C22H23BN2O2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.

Molecular Properties

Compound Name3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
PubChem CID59638589
Molecular FormulaC22H23BN2O2
Molecular Weight358.25 g/mol
Exact Mass358.19
IUPAC Name3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
SMILESCC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccnc3)c2)OC1(C)C
InChIInChI=1S/C22H23BN2O2/c1-21(2)22(3,4)27-23(26-21)20-12-18(16-7-5-9-24-14-16)11-19(13-20)17-8-6-10-25-15-17/h5-15H,1-4H3
InChIKeyJABHZBARFZANBW-UHFFFAOYSA-N
XLogP4.11
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.11
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

3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 155691422
3-[3-[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyridine
CID 70670361
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
3-[3-[3-chloro-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;1,3-dibromo-5-chlorobenzene;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;hydrofluoride
CID 158705411
2-[3-(3,5-diphenylphenyl)-5-(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140863932
2-[3,5-bis(4-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123189589
2-[3-(3,5-diphenylphenyl)-5-(3-phenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140796929
potassium;3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-5-[3-[3-(3-phenylphenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;3,5-dibromopyridine;hydride;molecular iodine;3-[3-[3-(3-pyridin-3-ylphenyl)-5-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]pyridine
CID 159677273
2-pyridin-3-yl-5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]pyridine
CID 90182370
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
3-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]pyridine
CID 175118764
4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
CID 70847694

Frequently Asked Questions

What is the IUPAC name of 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The IUPAC name of 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine (CID 59638589) is 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine.
What is the SMILES notation for 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The canonical SMILES for 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is CC1(C)OB(c2cc(-c3cccnc3)cc(-c3cccnc3)c2)OC1(C)C.
What is the InChIKey of 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
The InChIKey is JABHZBARFZANBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BN2O2/c1-21(2)22(3,4)27-23(26-21)20-12-18(16-7-5-9-24-14-16)11-19(13-20)17-8-6-10-25-15-17/h5-15H,1-4H3.
What are the key properties of 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine?
3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine has a molecular weight of 358.25 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine is sourced from PubChem (CID 59638589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).