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

C33H29BFN3O2 — CID 174100676

IUPAC2-[2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(F)cc2-c2ccccc2)OC1(C)C
InChIInChI=1S/C33H29BFN3O2/c1-32(2)33(3,4)40-34(39-32)27-20-26(28(35)21-25(27)22-14-8-5-9-15-22)31-37-29(23-16-10-6-11-17-23)36-30(38-31)24-18-12-7-13-19-24/h5-21H,1-4H3
InChIKeyIFENSXYYWWEZOD-UHFFFAOYSA-N
MW529.42 g/mol
LogP6.98
Rot. Bonds5

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

2-[2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174100676) has the molecular formula C33H29BFN3O2 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[2-fluoro-4-phenyl-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-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174100676
Molecular FormulaC33H29BFN3O2
Molecular Weight529.42 g/mol
Exact Mass529.23
IUPAC Name2-[2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(F)cc2-c2ccccc2)OC1(C)C
InChIInChI=1S/C33H29BFN3O2/c1-32(2)33(3,4)40-34(39-32)27-20-26(28(35)21-25(27)22-14-8-5-9-15-22)31-37-29(23-16-10-6-11-17-23)36-30(38-31)24-18-12-7-13-19-24/h5-21H,1-4H3
InChIKeyIFENSXYYWWEZOD-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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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-phenyl-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-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 174100676) is 2-[2-fluoro-4-phenyl-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-4-phenyl-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-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c(F)cc2-c2ccccc2)OC1(C)C.
What is the InChIKey of 2-[2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is IFENSXYYWWEZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BFN3O2/c1-32(2)33(3,4)40-34(39-32)27-20-26(28(35)21-25(27)22-14-8-5-9-15-22)31-37-29(23-16-10-6-11-17-23)36-30(38-31)24-18-12-7-13-19-24/h5-21H,1-4H3.
What are the key properties of 2-[2-fluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[2-fluoro-4-phenyl-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 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-4-phenyl-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 174100676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).