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

C31H27BFN3O2 — CID 162486355

IUPAC2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C31H27BFN3O2/c1-30(2)31(3,4)38-32(37-30)25-19-24(16-17-26(25)33)29-35-27(21-11-6-5-7-12-21)34-28(36-29)23-15-14-20-10-8-9-13-22(20)18-23/h5-19H,1-4H3
InChIKeyJSIRFDUCUUHKNX-UHFFFAOYSA-N
MW503.39 g/mol
LogP6.46
Rot. Bonds4

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

2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 162486355) has the molecular formula C31H27BFN3O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
PubChem CID162486355
Molecular FormulaC31H27BFN3O2
Molecular Weight503.39 g/mol
Exact Mass503.22
IUPAC Name2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C31H27BFN3O2/c1-30(2)31(3,4)38-32(37-30)25-19-24(16-17-26(25)33)29-35-27(21-11-6-5-7-12-21)34-28(36-29)23-15-14-20-10-8-9-13-22(20)18-23/h5-19H,1-4H3
InChIKeyJSIRFDUCUUHKNX-UHFFFAOYSA-N
XLogP6.46
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 56.46
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-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine (CID 162486355) is 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5ccccc5c4)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-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is JSIRFDUCUUHKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27BFN3O2/c1-30(2)31(3,4)38-32(37-30)25-19-24(16-17-26(25)33)29-35-27(21-11-6-5-7-12-21)34-28(36-29)23-15-14-20-10-8-9-13-22(20)18-23/h5-19H,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-naphthalen-2-yl-6-phenyl-1,3,5-triazine?
2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 503.39 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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-naphthalen-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162486355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).