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

C26H21BN4O2 — CID 163522880

IUPAC4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)COB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C#N)cc4)n3)cc2)O1
InChIInChI=1S/C26H21BN4O2/c1-26(2)17-32-27(33-26)22-14-12-21(13-15-22)25-30-23(19-6-4-3-5-7-19)29-24(31-25)20-10-8-18(16-28)9-11-20/h3-15H,17H2,1-2H3
InChIKeyDMIZTTWKOFPPAT-UHFFFAOYSA-N
MW432.29 g/mol
LogP4.26
Rot. Bonds4

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

4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 163522880) has the molecular formula C26H21BN4O2 and a molecular weight of 432.29 g/mol. Its IUPAC name is 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
PubChem CID163522880
Molecular FormulaC26H21BN4O2
Molecular Weight432.29 g/mol
Exact Mass432.18
IUPAC Name4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
SMILESCC1(C)COB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C#N)cc4)n3)cc2)O1
InChIInChI=1S/C26H21BN4O2/c1-26(2)17-32-27(33-26)22-14-12-21(13-15-22)25-30-23(19-6-4-3-5-7-19)29-24(31-25)20-10-8-18(16-28)9-11-20/h3-15H,17H2,1-2H3
InChIKeyDMIZTTWKOFPPAT-UHFFFAOYSA-N
XLogP4.26
TPSA80.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-cyanophenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,5-triazin-2-yl]benzonitrile
CID 142737596
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
2-phenyl-4,6-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 59188592
4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]benzonitrile
CID 134317916
4-[4-(4-isocyanophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 140889097
4-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]phenyl]benzonitrile
CID 146326937
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163486179
4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzonitrile
CID 138750094
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile (CID 163522880) is 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is CC1(C)COB(c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(C#N)cc4)n3)cc2)O1.
What is the InChIKey of 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is DMIZTTWKOFPPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BN4O2/c1-26(2)17-32-27(33-26)22-14-12-21(13-15-22)25-30-23(19-6-4-3-5-7-19)29-24(31-25)20-10-8-18(16-28)9-11-20/h3-15H,17H2,1-2H3.
What are the key properties of 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile?
4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 432.29 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4,4-dimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 163522880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).