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

C27H25BFN3O2 — CID 142560194

IUPAC2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C27H25BFN3O2/c1-26(2)27(3,4)34-28(33-26)20-15-16-22(29)21(17-20)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19/h5-17H,1-4H3
InChIKeyMGRZKOPEIUBCPM-UHFFFAOYSA-N
MW453.33 g/mol
LogP5.31
Rot. Bonds4

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

2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 142560194) has the molecular formula C27H25BFN3O2 and a molecular weight of 453.33 g/mol. Its IUPAC name is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID142560194
Molecular FormulaC27H25BFN3O2
Molecular Weight453.33 g/mol
Exact Mass453.20
IUPAC Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C
InChIInChI=1S/C27H25BFN3O2/c1-26(2)27(3,4)34-28(33-26)20-15-16-22(29)21(17-20)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19/h5-17H,1-4H3
InChIKeyMGRZKOPEIUBCPM-UHFFFAOYSA-N
XLogP5.31
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 142560194) is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is MGRZKOPEIUBCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BFN3O2/c1-26(2)27(3,4)34-28(33-26)20-15-16-22(29)21(17-20)25-31-23(18-11-7-5-8-12-18)30-24(32-25)19-13-9-6-10-14-19/h5-17H,1-4H3.
What are the key properties of 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 453.33 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 142560194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).