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

C29H27BFNO2 — CID 175263071

IUPAC2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
SMILESCC1(C)OB(c2cc(-c3ccccc3)c(F)c(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C
InChIInChI=1S/C29H27BFNO2/c1-28(2)29(3,4)34-30(33-28)23-18-24(21-13-9-6-10-14-21)27(31)25(19-23)26-17-22(15-16-32-26)20-11-7-5-8-12-20/h5-19H,1-4H3
InChIKeyFJHFRIKWPPDMQS-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.52
Rot. Bonds4

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

2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine (PubChem CID 175263071) has the molecular formula C29H27BFNO2 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine.

Molecular Properties

Compound Name2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
PubChem CID175263071
Molecular FormulaC29H27BFNO2
Molecular Weight451.35 g/mol
Exact Mass451.21
IUPAC Name2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine
SMILESCC1(C)OB(c2cc(-c3ccccc3)c(F)c(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C
InChIInChI=1S/C29H27BFNO2/c1-28(2)29(3,4)34-30(33-28)23-18-24(21-13-9-6-10-14-21)27(31)25(19-23)26-17-22(15-16-32-26)20-11-7-5-8-12-20/h5-19H,1-4H3
InChIKeyFJHFRIKWPPDMQS-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
The IUPAC name of 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine (CID 175263071) is 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine.
What is the SMILES notation for 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
The canonical SMILES for 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine is CC1(C)OB(c2cc(-c3ccccc3)c(F)c(-c3cc(-c4ccccc4)ccn3)c2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
The InChIKey is FJHFRIKWPPDMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27BFNO2/c1-28(2)29(3,4)34-30(33-28)23-18-24(21-13-9-6-10-14-21)27(31)25(19-23)26-17-22(15-16-32-26)20-11-7-5-8-12-20/h5-19H,1-4H3.
What are the key properties of 2-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine?
2-[2-fluoro-3-phenyl-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-[2-fluoro-3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenylpyridine is sourced from PubChem (CID 175263071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).