4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium

C26H21OS+ — CID 136884128

IUPAC4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
SMILESCOc1ccc(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H21OS/c1-27-24-16-14-20(15-17-24)12-13-21-18-25(22-8-4-2-5-9-22)28-26(19-21)23-10-6-3-7-11-23/h2-19H,1H3/q+1/b13-12+
InChIKeyNXUXMIRKLDFJGW-OUKQBFOZSA-N
MW381.52 g/mol
LogP7.54
Rot. Bonds5

About 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium

4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium (PubChem CID 136884128) has the molecular formula C26H21OS+ and a molecular weight of 381.52 g/mol. Its IUPAC name is 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium.

Molecular Properties

Compound Name4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
PubChem CID136884128
Molecular FormulaC26H21OS+
Molecular Weight381.52 g/mol
Exact Mass381.13
IUPAC Name4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
SMILESCOc1ccc(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)cc1
InChIInChI=1S/C26H21OS/c1-27-24-16-14-20(15-17-24)12-13-21-18-25(22-8-4-2-5-9-22)28-26(19-21)23-10-6-3-7-11-23/h2-19H,1H3/q+1/b13-12+
InChIKeyNXUXMIRKLDFJGW-OUKQBFOZSA-N
XLogP7.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 57.54
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

1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
bis(2,6-bis(4-methoxyphenyl)-4-phenylthiopyrylium);fluoro(dioxido)borane
CID 88603937
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
4-(4-methoxyphenyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]-3-phenylthiochromenylium
CID 136743122
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-dimethylpyridine
CID 102336030
4-[(E)-2-[3-[(E)-2-[3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]-5-[(E)-2-(4-formylphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 102018921
2-[2-(4-methoxyphenyl)ethenyl]-1-methyl-4,6-diphenylpyridin-1-ium
CID 2855579
1-methoxy-4-[(E)-2-phenylselanylethenyl]benzene
CID 6288583
1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium?
The IUPAC name of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium (CID 136884128) is 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium.
What is the SMILES notation for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium?
The canonical SMILES for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium is COc1ccc(/C=C/c2cc(-c3ccccc3)[s+]c(-c3ccccc3)c2)cc1.
What is the InChIKey of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium?
The InChIKey is NXUXMIRKLDFJGW-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H21OS/c1-27-24-16-14-20(15-17-24)12-13-21-18-25(22-8-4-2-5-9-22)28-26(19-21)23-10-6-3-7-11-23/h2-19H,1H3/q+1/b13-12+.
What are the key properties of 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium?
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium has a molecular weight of 381.52 g/mol, XLogP of 7.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium is sourced from PubChem (CID 136884128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).