2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C19H20BNO2 — CID 67486374

IUPAC2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cccc(-c3ccccc3)c2C#N)OC1(C)C
InChIInChI=1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-12-8-11-15(16(17)13-21)14-9-6-5-7-10-14/h5-12H,1-4H3
InChIKeyVOQULDMKVZYYNS-UHFFFAOYSA-N
MW305.19 g/mol
LogP3.52
Rot. Bonds2

About 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 67486374) has the molecular formula C19H20BNO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID67486374
Molecular FormulaC19H20BNO2
Molecular Weight305.19 g/mol
Exact Mass305.16
IUPAC Name2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cccc(-c3ccccc3)c2C#N)OC1(C)C
InChIInChI=1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-12-8-11-15(16(17)13-21)14-9-6-5-7-10-14/h5-12H,1-4H3
InChIKeyVOQULDMKVZYYNS-UHFFFAOYSA-N
XLogP3.52
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile
CID 170902640
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
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine
CID 155906180
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-amino-6-oxo-4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyridine-3,5-dicarbonitrile
CID 169393205
2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 164995370
2-[2-cyano-3-(2-phenylphenyl)phenyl]-6-(2-phenylphenyl)benzonitrile
CID 58954300
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carbonitrile
CID 130141690
2-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75487393
2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 67486374) is 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cccc(-c3ccccc3)c2C#N)OC1(C)C.
What is the InChIKey of 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is VOQULDMKVZYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO2/c1-18(2)19(3,4)23-20(22-18)17-12-8-11-15(16(17)13-21)14-9-6-5-7-10-14/h5-12H,1-4H3.
What are the key properties of 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 305.19 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 67486374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).