2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium

C22H29O+ — CID 53422956

IUPAC2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium
SMILESCc1ccc(C=Cc2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H29O/c1-16-8-10-17(11-9-16)12-13-18-14-19(21(2,3)4)23-20(15-18)22(5,6)7/h8-15H,1-7H3/q+1
InChIKeyAPTRMBCTASDPEG-UHFFFAOYSA-N
MW309.47 g/mol
LogP6.63
Rot. Bonds2

About 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium

2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium (PubChem CID 53422956) has the molecular formula C22H29O+ and a molecular weight of 309.47 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium
PubChem CID53422956
Molecular FormulaC22H29O+
Molecular Weight309.47 g/mol
Exact Mass309.22
IUPAC Name2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium
SMILESCc1ccc(C=Cc2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1
InChIInChI=1S/C22H29O/c1-16-8-10-17(11-9-16)12-13-18-14-19(21(2,3)4)23-20(15-18)22(5,6)7/h8-15H,1-7H3/q+1
InChIKeyAPTRMBCTASDPEG-UHFFFAOYSA-N
XLogP6.63
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.47
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[(E)-2-(4-methoxyphenyl)ethenyl]pyrylium
CID 6261641
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 91206086
ethane;1-methyl-4-[2-(4-methylphenyl)ethenyl]benzene
CID 90770914
1,2,3-trimethyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 141387094
1,3-ditert-butyl-5-[(E)-2-[4-[(E)-2-(3,5-ditert-butylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 14708009
1-[(E)-2-[4-[4-[(E)-2-(3,5-dimethylphenyl)ethenyl]phenyl]phenyl]ethenyl]-3,5-dimethylbenzene
CID 158075827
1,4-bis[2-(4-methylphenyl)ethenyl]-2,5-bis(methylsulfonyl)benzene
CID 76573331
1,3-dimethoxy-5-[2-(4-methylphenyl)ethenyl]benzene
CID 58240360
1,4-bis[(Z)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 102332044
2-[(Z)-2-(4-methylphenyl)ethenyl]anthracene-9,10-dione
CID 15152091
1-chloro-4-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]benzene
CID 20730510
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium?
The IUPAC name of 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium (CID 53422956) is 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium is Cc1ccc(C=Cc2cc(C(C)(C)C)[o+]c(C(C)(C)C)c2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium?
The InChIKey is APTRMBCTASDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O/c1-16-8-10-17(11-9-16)12-13-18-14-19(21(2,3)4)23-20(15-18)22(5,6)7/h8-15H,1-7H3/q+1.
What are the key properties of 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium?
2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium has a molecular weight of 309.47 g/mol, XLogP of 6.63, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(4-methylphenyl)ethenyl]pyrylium is sourced from PubChem (CID 53422956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).