4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile

C23H20BN5O2 — CID 142737596

IUPAC4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)OB(c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)OC1(C)C
InChIInChI=1S/C23H20BN5O2/c1-22(2)23(3,4)31-24(30-22)21-28-19(17-9-5-15(13-25)6-10-17)27-20(29-21)18-11-7-16(14-26)8-12-18/h5-12H,1-4H3
InChIKeyLIBSOEWDGLOFSQ-UHFFFAOYSA-N
MW409.26 g/mol
LogP3.25
Rot. Bonds3

About 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile

4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 142737596) has the molecular formula C23H20BN5O2 and a molecular weight of 409.26 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile
PubChem CID142737596
Molecular FormulaC23H20BN5O2
Molecular Weight409.26 g/mol
Exact Mass409.17
IUPAC Name4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)OB(c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)OC1(C)C
InChIInChI=1S/C23H20BN5O2/c1-22(2)23(3,4)31-24(30-22)21-28-19(17-9-5-15(13-25)6-10-17)27-20(29-21)18-11-7-16(14-26)8-12-18/h5-12H,1-4H3
InChIKeyLIBSOEWDGLOFSQ-UHFFFAOYSA-N
XLogP3.25
TPSA104.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 171440348
4-[6-[4-phenyl-6-[3-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
CID 168808429
4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile
CID 142737597
4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163522880
2,4-di(dibenzofuran-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazine
CID 176740304
4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
CID 140824444
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
2-phenyl-4-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 139034816
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
2-phenyl-4-(4-phenylphenyl)-6-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 142748669
4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
CID 162467647
7-[3,5-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;7-bromo-9,9-dimethylfluorene-2-carbonitrile;2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161373544

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile (CID 142737596) is 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile is CC1(C)OB(c2nc(-c3ccc(C#N)cc3)nc(-c3ccc(C#N)cc3)n2)OC1(C)C.
What is the InChIKey of 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is LIBSOEWDGLOFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BN5O2/c1-22(2)23(3,4)31-24(30-22)21-28-19(17-9-5-15(13-25)6-10-17)27-20(29-21)18-11-7-16(14-26)8-12-18/h5-12H,1-4H3.
What are the key properties of 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile?
4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 409.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 142737596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).