3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile

C25H23BClNO2 — CID 170902640

IUPAC3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile
SMILESCC1(C)OB(c2cc(Cl)c(-c3cccc(C#N)c3)cc2-c2ccccc2)OC1(C)C
InChIInChI=1S/C25H23BClNO2/c1-24(2)25(3,4)30-26(29-24)22-15-23(27)21(19-12-8-9-17(13-19)16-28)14-20(22)18-10-6-5-7-11-18/h5-15H,1-4H3
InChIKeyNRFDDAGYZDNSIQ-UHFFFAOYSA-N
MW415.73 g/mol
LogP5.84
Rot. Bonds3

About 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile

3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile (PubChem CID 170902640) has the molecular formula C25H23BClNO2 and a molecular weight of 415.73 g/mol. Its IUPAC name is 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile.

Molecular Properties

Compound Name3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile
PubChem CID170902640
Molecular FormulaC25H23BClNO2
Molecular Weight415.73 g/mol
Exact Mass415.15
IUPAC Name3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile
SMILESCC1(C)OB(c2cc(Cl)c(-c3cccc(C#N)c3)cc2-c2ccccc2)OC1(C)C
InChIInChI=1S/C25H23BClNO2/c1-24(2)25(3,4)30-26(29-24)22-15-23(27)21(19-12-8-9-17(13-19)16-28)14-20(22)18-10-6-5-7-11-18/h5-15H,1-4H3
InChIKeyNRFDDAGYZDNSIQ-UHFFFAOYSA-N
XLogP5.84
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.73
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 67486374
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
3-(2-chloro-5-methylphenyl)benzonitrile
CID 70699759
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693
2-[4-[5-chloro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140829023
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
5-(2-phenylphenyl)benzene-1,3-dicarbonitrile
CID 126496791
4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
CID 162467647
3-chloro-4-(3-methylphenyl)benzonitrile
CID 172914817
3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)benzonitrile
CID 146495516
3-chloro-4-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 172645172
4-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170773826

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile?
The IUPAC name of 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile (CID 170902640) is 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile.
What is the SMILES notation for 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile?
The canonical SMILES for 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile is CC1(C)OB(c2cc(Cl)c(-c3cccc(C#N)c3)cc2-c2ccccc2)OC1(C)C.
What is the InChIKey of 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile?
The InChIKey is NRFDDAGYZDNSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BClNO2/c1-24(2)25(3,4)30-26(29-24)22-15-23(27)21(19-12-8-9-17(13-19)16-28)14-20(22)18-10-6-5-7-11-18/h5-15H,1-4H3.
What are the key properties of 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile?
3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile has a molecular weight of 415.73 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 170902640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).