4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate

C28H25BF4O2S — CID 21177733

IUPAC4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate
SMILESCSCCOc1ccc(/C=C/c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C28H25O2S.BF4/c1-31-19-18-29-26-16-14-22(15-17-26)12-13-23-20-27(24-8-4-2-5-9-24)30-28(21-23)25-10-6-3-7-11-25;2-1(3,4)5/h2-17,20-21H,18-19H2,1H3;/q+1;-1/b13-12+;
InChIKeyZKEGXPZKJOPJLT-UEIGIMKUSA-N
MW512.38 g/mol
LogP9.11
Rot. Bonds8

About 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate

4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate (PubChem CID 21177733) has the molecular formula C28H25BF4O2S and a molecular weight of 512.38 g/mol. Its IUPAC name is 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate.

Molecular Properties

Compound Name4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate
PubChem CID21177733
Molecular FormulaC28H25BF4O2S
Molecular Weight512.38 g/mol
Exact Mass512.16
IUPAC Name4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate
SMILESCSCCOc1ccc(/C=C/c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.F[B-](F)(F)F
InChIInChI=1S/C28H25O2S.BF4/c1-31-19-18-29-26-16-14-22(15-17-26)12-13-23-20-27(24-8-4-2-5-9-24)30-28(21-23)25-10-6-3-7-11-25;2-1(3,4)5/h2-17,20-21H,18-19H2,1H3;/q+1;-1/b13-12+;
InChIKeyZKEGXPZKJOPJLT-UEIGIMKUSA-N
XLogP9.11
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.38
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methylsulfanylethoxybenzene
CID 54419236
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2,6-diphenylpyrylium tetrafluoroborate
CID 52987343
4-(2-methoxyethenyl)-2,6-diphenylpyrylium
CID 101194037
2-[2-(4-fluorophenyl)ethenyl]-4,6-bis(4-propoxyphenyl)pyrylium
CID 3092821
triethyl-[2-[4-[(Z)-2-phenylethenyl]phenoxy]ethyl]azanium
CID 6604856
2,6-bis(4-pentoxyphenyl)-4-[(Z)-[2-(4-pentoxyphenyl)-6-phenylpyran-4-ylidene]methyl]pyrylium
CID 135819073
1-(3-chloropropoxy)-4-[(E)-2-phenylethenyl]benzene
CID 23150283
1-ethoxy-4-(2-phenylethenyl)benzene
CID 54277622
4-[(E)-2-[4-(4,6-diphenylpyrylium-2-yl)phenyl]ethenyl]phenol
CID 6033287
1-(4-methylpentoxy)-4-[(E)-2-phenylethenyl]benzene
CID 118960625
4-[4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]phenoxy]butyl-triphenylphosphanium
CID 44589590
3-[4-(2-hydroxyethoxy)phenyl]-1-phenylprop-2-en-1-one
CID 50742117

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate?
The IUPAC name of 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate (CID 21177733) is 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate.
What is the SMILES notation for 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate?
The canonical SMILES for 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate is CSCCOc1ccc(/C=C/c2cc(-c3ccccc3)[o+]c(-c3ccccc3)c2)cc1.F[B-](F)(F)F.
What is the InChIKey of 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate?
The InChIKey is ZKEGXPZKJOPJLT-UEIGIMKUSA-N. The full InChI is InChI=1S/C28H25O2S.BF4/c1-31-19-18-29-26-16-14-22(15-17-26)12-13-23-20-27(24-8-4-2-5-9-24)30-28(21-23)25-10-6-3-7-11-25;2-1(3,4)5/h2-17,20-21H,18-19H2,1H3;/q+1;-1/b13-12+;.
What are the key properties of 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate?
4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate has a molecular weight of 512.38 g/mol, XLogP of 9.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(2-methylsulfanylethoxy)phenyl]ethenyl]-2,6-diphenylpyrylium tetrafluoroborate is sourced from PubChem (CID 21177733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).