4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile

C20H24NO+ — CID 10249248

IUPAC4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
SMILESCC(C)(C)c1cc(-c2ccc(C#N)cc2)cc(C(C)(C)C)[o+]1
InChIInChI=1S/C20H24NO/c1-19(2,3)17-11-16(12-18(22-17)20(4,5)6)15-9-7-14(13-21)8-10-15/h7-12H,1-6H3/q+1
InChIKeyYHDQTEAGLHATKB-UHFFFAOYSA-N
MW294.42 g/mol
LogP5.69
Rot. Bonds1

About 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile

4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile (PubChem CID 10249248) has the molecular formula C20H24NO+ and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile.

Molecular Properties

Compound Name4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
PubChem CID10249248
Molecular FormulaC20H24NO+
Molecular Weight294.42 g/mol
Exact Mass294.19
IUPAC Name4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile
SMILESCC(C)(C)c1cc(-c2ccc(C#N)cc2)cc(C(C)(C)C)[o+]1
InChIInChI=1S/C20H24NO/c1-19(2,3)17-11-16(12-18(22-17)20(4,5)6)15-9-7-14(13-21)8-10-15/h7-12H,1-6H3/q+1
InChIKeyYHDQTEAGLHATKB-UHFFFAOYSA-N
XLogP5.69
TPSA35.09 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzonitrile
CID 102136380
4-tert-butyl-3-phenylbenzonitrile
CID 90264086
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
4-[3-(4-bromophenyl)-5-(4-cyanophenyl)phenyl]benzonitrile
CID 90126936
4-(5-methyl-1H-pyrrol-3-yl)benzonitrile
CID 59765545
4-(4-cyanophenyl)benzoic acid;ethane
CID 143220259
azulene-6-carbonitrile
CID 91533837
4-(4-tert-butylphenyl)-3-methylbenzonitrile
CID 164818628
4-[4-(4-cyanophenyl)phenyl]benzoic acid
CID 102170624
azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile?
The IUPAC name of 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile (CID 10249248) is 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile.
What is the SMILES notation for 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile?
The canonical SMILES for 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile is CC(C)(C)c1cc(-c2ccc(C#N)cc2)cc(C(C)(C)C)[o+]1.
What is the InChIKey of 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile?
The InChIKey is YHDQTEAGLHATKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO/c1-19(2,3)17-11-16(12-18(22-17)20(4,5)6)15-9-7-14(13-21)8-10-15/h7-12H,1-6H3/q+1.
What are the key properties of 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile?
4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile has a molecular weight of 294.42 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-ditert-butylpyrylium-4-yl)benzonitrile is sourced from PubChem (CID 10249248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).