2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine

C29H27BFNO2 — CID 164884049

IUPAC2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
SMILESCC1(C)OB(c2cc(-c3ccc(F)cc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C
InChIInChI=1S/C29H27BFNO2/c1-28(2)29(3,4)34-30(33-28)25-17-23(21-10-12-26(31)13-11-21)16-24(18-25)27-19-22(14-15-32-27)20-8-6-5-7-9-20/h5-19H,1-4H3
InChIKeyLVGDTYDSVJXSPG-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.52
Rot. Bonds4

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

2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine (PubChem CID 164884049) has the molecular formula C29H27BFNO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
PubChem CID164884049
Molecular FormulaC29H27BFNO2
Molecular Weight451.35 g/mol
Exact Mass451.21
IUPAC Name2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
SMILESCC1(C)OB(c2cc(-c3ccc(F)cc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C
InChIInChI=1S/C29H27BFNO2/c1-28(2)29(3,4)34-30(33-28)25-17-23(21-10-12-26(31)13-11-21)16-24(18-25)27-19-22(14-15-32-27)20-8-6-5-7-9-20/h5-19H,1-4H3
InChIKeyLVGDTYDSVJXSPG-UHFFFAOYSA-N
XLogP6.52
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-tert-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
CID 153482659
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
2-[3,5-bis(3,5-diphenylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140797005
2-[3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 151259521
4-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyridine
CID 70847694
4,4,5,5-tetramethyl-2-[3-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 123477261
2-[3,5-bis(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;4-bromo-2,6-dipyridin-2-ylpyridine
CID 158678440
2-[3-fluoro-5-(3-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140751630
4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 57416227
3-[3-pyridin-3-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 59638589

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine (CID 164884049) is 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine is CC1(C)OB(c2cc(-c3ccc(F)cc3)cc(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
The InChIKey is LVGDTYDSVJXSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BFNO2/c1-28(2)29(3,4)34-30(33-28)25-17-23(21-10-12-26(31)13-11-21)16-24(18-25)27-19-22(14-15-32-27)20-8-6-5-7-9-20/h5-19H,1-4H3.
What are the key properties of 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine has a molecular weight of 451.35 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine is sourced from PubChem (CID 164884049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).