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

C35H29BFN3O2 — CID 162486346

IUPAC2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C35H29BFN3O2/c1-34(2)35(3,4)42-36(41-34)29-21-26(17-19-30(29)37)33-39-31(23-11-6-5-7-12-23)38-32(40-33)25-16-18-28-24(20-25)15-14-22-10-8-9-13-27(22)28/h5-21H,1-4H3
InChIKeyCBHYEGKHEZMBRF-UHFFFAOYSA-N
MW553.45 g/mol
LogP7.62
Rot. Bonds4

About 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenanthren-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-phenanthren-2-yl-6-phenyl-1,3,5-triazine (PubChem CID 162486346) has the molecular formula C35H29BFN3O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenanthren-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-phenanthren-2-yl-6-phenyl-1,3,5-triazine
PubChem CID162486346
Molecular FormulaC35H29BFN3O2
Molecular Weight553.45 g/mol
Exact Mass553.23
IUPAC Name2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
SMILESCC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)n3)ccc2F)OC1(C)C
InChIInChI=1S/C35H29BFN3O2/c1-34(2)35(3,4)42-36(41-34)29-21-26(17-19-30(29)37)33-39-31(23-11-6-5-7-12-23)38-32(40-33)25-16-18-28-24(20-25)15-14-22-10-8-9-13-27(22)28/h5-21H,1-4H3
InChIKeyCBHYEGKHEZMBRF-UHFFFAOYSA-N
XLogP7.62
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', '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-phenanthren-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-phenanthren-2-yl-6-phenyl-1,3,5-triazine (CID 162486346) is 2-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenanthren-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-phenanthren-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-phenanthren-2-yl-6-phenyl-1,3,5-triazine is CC1(C)OB(c2cc(-c3nc(-c4ccccc4)nc(-c4ccc5c(ccc6ccccc65)c4)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-phenanthren-2-yl-6-phenyl-1,3,5-triazine?
The InChIKey is CBHYEGKHEZMBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29BFN3O2/c1-34(2)35(3,4)42-36(41-34)29-21-26(17-19-30(29)37)33-39-31(23-11-6-5-7-12-23)38-32(40-33)25-16-18-28-24(20-25)15-14-22-10-8-9-13-27(22)28/h5-21H,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-phenanthren-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-phenanthren-2-yl-6-phenyl-1,3,5-triazine has a molecular weight of 553.45 g/mol, XLogP of 7.62, 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-phenanthren-2-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162486346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).