2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine

C28H26BFN2O2 — CID 149048527

IUPAC2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C28H26BFN2O2/c1-27(2)28(3,4)34-29(33-27)22-17-21(15-16-23(22)30)26-31-24(19-11-7-5-8-12-19)18-25(32-26)20-13-9-6-10-14-20/h5-18H,1-4H3
InChIKeyQJGMLCYPDWHKQL-UHFFFAOYSA-N
MW452.34 g/mol
LogP5.92
Rot. Bonds4

About 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine

2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine (PubChem CID 149048527) has the molecular formula C28H26BFN2O2 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
PubChem CID149048527
Molecular FormulaC28H26BFN2O2
Molecular Weight452.34 g/mol
Exact Mass452.21
IUPAC Name2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C28H26BFN2O2/c1-27(2)28(3,4)34-29(33-27)22-17-21(15-16-23(22)30)26-31-24(19-11-7-5-8-12-19)18-25(32-26)20-13-9-6-10-14-20/h5-18H,1-4H3
InChIKeyQJGMLCYPDWHKQL-UHFFFAOYSA-N
XLogP5.92
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.34
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine (CID 149048527) is 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc2F)OC1(C)C.
What is the InChIKey of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine?
The InChIKey is QJGMLCYPDWHKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BFN2O2/c1-27(2)28(3,4)34-29(33-27)22-17-21(15-16-23(22)30)26-31-24(19-11-7-5-8-12-19)18-25(32-26)20-13-9-6-10-14-20/h5-18H,1-4H3.
What are the key properties of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine?
2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine has a molecular weight of 452.34 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 149048527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).