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

C23H24BNO2 — CID 122381157

IUPAC4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile
SMILESCC1(C)OB(C2=C(c3ccc(C#N)cc3)c3ccccc3CC2)OC1(C)C
InChIInChI=1S/C23H24BNO2/c1-22(2)23(3,4)27-24(26-22)20-14-13-17-7-5-6-8-19(17)21(20)18-11-9-16(15-25)10-12-18/h5-12H,13-14H2,1-4H3
InChIKeyAOSGBRDNKAMLJB-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.94
Rot. Bonds2

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

4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile (PubChem CID 122381157) has the molecular formula C23H24BNO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile
PubChem CID122381157
Molecular FormulaC23H24BNO2
Molecular Weight357.26 g/mol
Exact Mass357.19
IUPAC Name4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile
SMILESCC1(C)OB(C2=C(c3ccc(C#N)cc3)c3ccccc3CC2)OC1(C)C
InChIInChI=1S/C23H24BNO2/c1-22(2)23(3,4)27-24(26-22)20-14-13-17-7-5-6-8-19(17)21(20)18-11-9-16(15-25)10-12-18/h5-12H,13-14H2,1-4H3
InChIKeyAOSGBRDNKAMLJB-UHFFFAOYSA-N
XLogP4.94
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.94
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

4,4,5,5-tetramethyl-2-(6-methyl-1-phenyl-3,4-dihydronaphthalen-2-yl)-1,3,2-dioxaborolane
CID 154711985
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
CID 140824444
4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
CID 162467647
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
9,10-dihydrophenanthrene-2-carbonitrile
CID 141332736
2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 67486374
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,9'-spirobi[fluorene]-2',7'-dicarbonitrile
CID 171832539
4-[2-naphthalen-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-yl]benzonitrile
CID 142737597
4-[7'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[10H-acridine-9,9'-fluorene]-2'-yl]benzonitrile
CID 153452270
4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]benzonitrile
CID 156675419
4-(9H-fluoren-1-yl)benzonitrile
CID 154389455

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile?
The IUPAC name of 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile (CID 122381157) is 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile is CC1(C)OB(C2=C(c3ccc(C#N)cc3)c3ccccc3CC2)OC1(C)C.
What is the InChIKey of 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile?
The InChIKey is AOSGBRDNKAMLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BNO2/c1-22(2)23(3,4)27-24(26-22)20-14-13-17-7-5-6-8-19(17)21(20)18-11-9-16(15-25)10-12-18/h5-12H,13-14H2,1-4H3.
What are the key properties of 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile?
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile has a molecular weight of 357.26 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile is sourced from PubChem (CID 122381157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).