4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile

C27H24BNO2 — CID 140824444

IUPAC4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
SMILESCC1(C)OB(c2c3ccccc3c(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C
InChIInChI=1S/C27H24BNO2/c1-26(2)27(3,4)31-28(30-26)25-22-11-7-5-9-20(22)24(21-10-6-8-12-23(21)25)19-15-13-18(17-29)14-16-19/h5-16H,1-4H3
InChIKeyVEHWEHBTBVCLCI-UHFFFAOYSA-N
MW405.31 g/mol
LogP5.83
Rot. Bonds2

About 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile

4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile (PubChem CID 140824444) has the molecular formula C27H24BNO2 and a molecular weight of 405.31 g/mol. Its IUPAC name is 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile.

Molecular Properties

Compound Name4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
PubChem CID140824444
Molecular FormulaC27H24BNO2
Molecular Weight405.31 g/mol
Exact Mass405.19
IUPAC Name4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile
SMILESCC1(C)OB(c2c3ccccc3c(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C
InChIInChI=1S/C27H24BNO2/c1-26(2)27(3,4)31-28(30-26)25-22-11-7-5-9-20(22)24(21-10-6-8-12-23(21)25)19-15-13-18(17-29)14-16-19/h5-16H,1-4H3
InChIKeyVEHWEHBTBVCLCI-UHFFFAOYSA-N
XLogP5.83
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.31
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-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-[10-(4-methylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 58836110
4-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 140958538
4-[3,4-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]benzonitrile
CID 162467647
2,4-diphenyl-6-[4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]phenyl]-1,3,5-triazine
CID 140793140
4,4,5,5-tetramethyl-2-[10-(2-phenylphenyl)anthracen-9-yl]-1,3,2-dioxaborolane
CID 154726226
4-[4-[10-(4-chlorophenyl)anthracen-9-yl]phenyl]benzonitrile
CID 169275226
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydronaphthalen-1-yl]benzonitrile
CID 122381157
4-[10-[4-(1,2,2-triphenylethenyl)phenyl]anthracen-9-yl]benzonitrile
CID 138552651
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
2-[10-(4-phenylphenyl)anthracen-9-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353452
9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole-3-carbonitrile
CID 150721873

Frequently Asked Questions

What is the IUPAC name of 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile?
The IUPAC name of 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile (CID 140824444) is 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile.
What is the SMILES notation for 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile?
The canonical SMILES for 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile is CC1(C)OB(c2c3ccccc3c(-c3ccc(C#N)cc3)c3ccccc23)OC1(C)C.
What is the InChIKey of 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile?
The InChIKey is VEHWEHBTBVCLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BNO2/c1-26(2)27(3,4)31-28(30-26)25-22-11-7-5-9-20(22)24(21-10-6-8-12-23(21)25)19-15-13-18(17-29)14-16-19/h5-16H,1-4H3.
What are the key properties of 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile?
4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile has a molecular weight of 405.31 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 140824444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).