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

C33H29BFN3O2 — CID 176849894

IUPAC2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C
InChIInChI=1S/C33H29BFN3O2/c1-32(2)33(3,4)40-34(39-32)26-19-20-28(35)27(21-26)31-37-29(24-13-9-6-10-14-24)36-30(38-31)25-17-15-23(16-18-25)22-11-7-5-8-12-22/h5-21H,1-4H3
InChIKeyRWQIPYFSRKAUOU-UHFFFAOYSA-N
MW529.42 g/mol
LogP6.98
Rot. Bonds5

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

2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176849894) has the molecular formula C33H29BFN3O2 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID176849894
Molecular FormulaC33H29BFN3O2
Molecular Weight529.42 g/mol
Exact Mass529.23
IUPAC Name2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)c2)OC1(C)C
InChIInChI=1S/C33H29BFN3O2/c1-32(2)33(3,4)40-34(39-32)26-19-20-28(35)27(21-26)31-37-29(24-13-9-6-10-14-24)36-30(38-31)25-17-15-23(16-18-25)22-11-7-5-8-12-22/h5-21H,1-4H3
InChIKeyRWQIPYFSRKAUOU-UHFFFAOYSA-N
XLogP6.98
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.42
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Tris-biphenyl triazine
CID 11628027
2,4-Bis(4-biphenylyl)-6-chloro-1,3,5-triazine
CID 22476006
2,4-Diphenyl-6-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 58340545
2,4-Diphenyl-6-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 68105794
2,4-Di(biphenyl-4-yl)-6-(3-(4,4,5,5-tetramethyl1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 123987767
2-[4-(3-Phenylphenyl)phenyl]-4-[4-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-(3-phenylphenyl)-5-(trifluoromethyl)phenyl]phenyl]-1,3,5-triazine
CID 89958075
2-[4-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2,6-difluorophenyl]-3,5-difluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 118521290
2-[4-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 118521302
2-[4-[4-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
CID 118521305
2-(3-Fluoro-4-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 126591859
2-(3-Fluoro-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 126592585
2-(6-Fluoro[1,1'-biphenyl]-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 126592586

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-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 176849894) is 2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is CC1(C)OB(c2ccc(F)c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is RWQIPYFSRKAUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BFN3O2/c1-32(2)33(3,4)40-34(39-32)26-19-20-28(35)27(21-26)31-37-29(24-13-9-6-10-14-24)36-30(38-31)25-17-15-23(16-18-25)22-11-7-5-8-12-22/h5-21H,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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 529.42 g/mol, XLogP of 6.98, 5 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-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176849894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).