2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine

C36H33BFN3O2 — CID 162486341

IUPAC2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(F)c(B5OC(C)(C)C(C)(C)O5)c4)n3)cc21
InChIInChI=1S/C36H33BFN3O2/c1-34(2)27-15-11-10-14-25(27)26-18-16-23(20-28(26)34)32-39-31(22-12-8-7-9-13-22)40-33(41-32)24-17-19-30(38)29(21-24)37-42-35(3,4)36(5,6)43-37/h7-21H,1-6H3
InChIKeyQUIRRIPPOJBKHI-UHFFFAOYSA-N
MW569.49 g/mol
LogP7.62
Rot. Bonds4

About 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 162486341) has the molecular formula C36H33BFN3O2 and a molecular weight of 569.49 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID162486341
Molecular FormulaC36H33BFN3O2
Molecular Weight569.49 g/mol
Exact Mass569.26
IUPAC Name2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine
SMILESCC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(F)c(B5OC(C)(C)C(C)(C)O5)c4)n3)cc21
InChIInChI=1S/C36H33BFN3O2/c1-34(2)27-15-11-10-14-25(27)26-18-16-23(20-28(26)34)32-39-31(22-12-8-7-9-13-22)40-33(41-32)24-17-19-30(38)29(21-24)37-42-35(3,4)36(5,6)43-37/h7-21H,1-6H3
InChIKeyQUIRRIPPOJBKHI-UHFFFAOYSA-N
XLogP7.62
TPSA57.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.49
LogP ≤ 57.62
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-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 162486341) is 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(F)c(B5OC(C)(C)C(C)(C)O5)c4)n3)cc21.
What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is QUIRRIPPOJBKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33BFN3O2/c1-34(2)27-15-11-10-14-25(27)26-18-16-23(20-28(26)34)32-39-31(22-12-8-7-9-13-22)40-33(41-32)24-17-19-30(38)29(21-24)37-42-35(3,4)36(5,6)43-37/h7-21H,1-6H3.
What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine?
2-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 569.49 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-(9,9-dimethylfluoren-2-yl)-4-[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162486341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).