4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran

C33H23S4+ — CID 140811351

IUPAC4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran
SMILESC(/C=C/c1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1)=C1C=C(c2cccs2)SC(c2cccs2)=C1
InChIInChI=1S/C33H23S4/c1-3-12-26(13-4-1)30-20-24(21-31(36-30)27-14-5-2-6-15-27)10-7-11-25-22-32(28-16-8-18-34-28)37-33(23-25)29-17-9-19-35-29/h1-23H/q+1
InChIKeyOHDLHAPSRDLEIT-UHFFFAOYSA-N
MW547.82 g/mol
LogP11.25
Rot. Bonds6

About 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran

4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran (PubChem CID 140811351) has the molecular formula C33H23S4+ and a molecular weight of 547.82 g/mol. Its IUPAC name is 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran.

Molecular Properties

Compound Name4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran
PubChem CID140811351
Molecular FormulaC33H23S4+
Molecular Weight547.82 g/mol
Exact Mass547.07
IUPAC Name4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran
SMILESC(/C=C/c1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1)=C1C=C(c2cccs2)SC(c2cccs2)=C1
InChIInChI=1S/C33H23S4/c1-3-12-26(13-4-1)30-20-24(21-31(36-30)27-14-5-2-6-15-27)10-7-11-25-22-32(28-16-8-18-34-28)37-33(23-25)29-17-9-19-35-29/h1-23H/q+1
InChIKeyOHDLHAPSRDLEIT-UHFFFAOYSA-N
XLogP11.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.82
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium
CID 140811325
4-[(2E,4E)-5-[2,6-di(selenophen-2-yl)selenopyran-1-ium-4-yl]penta-2,4-dienylidene]-2,6-di(selenophen-2-yl)selenopyran;octakis(pentafluoro-λ5-phosphane);(4E)-2-phenyl-4-[(2E,4E)-5-(2-phenyl-6-selenophen-2-ylselenopyran-1-ium-4-yl)penta-2,4-dienylidene]-6-selenophen-2-ylselenopyran;(4E)-2-phenyl-4-[(E)-3-(2-phenyl-6-selenophen-2-ylselenopyran-1-ium-4-yl)prop-2-enylidene]-6-selenophen-2-ylselenopyran;2-phenyl-4-[(1E,3E,5E)-5-(2-phenyl-6-selenophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-6-selenophen-2-ylthiopyrylium;2-phenyl-4-[(E,3E)-3-(2-phenyl-6-selenophen-2-ylthiopyran-4-ylidene)prop-1-enyl]-6-selenophen-2-ylthiopyrylium;2-[(4E)-6-phenyl-4-[(2E,4E)-5-(2-phenyl-6-thiophen-2-ylselenopyran-1-ium-4-yl)penta-2,4-dienylidene]selenopyran-2-yl]thiophene;2-[(4E)-6-phenyl-4-[(E)-3-(2-phenyl-6-thiophen-2-ylselenopyran-1-ium-4-yl)prop-2-enylidene]selenopyran-2-yl]thiophene;2-phenyl-4-[(E,3E)-3-(2-phenyl-6-thiophen-2-ylthiopyran-4-ylidene)prop-1-enyl]-6-thiophen-2-ylthiopyrylium;octafluoride
CID 161413398
2-[1-(2,6-diphenylthiopyran-4-ylidene)ethyl]-4-[(2,6-diphenylthiopyrylium-4-yl)methylidene]-3-oxocyclobuten-1-olate
CID 59817209
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
CID 136884128
2,4,6-tris(4-phenylphenyl)thiopyrylium
CID 177440907
4-[(2E,4E,6E,8E,10E)-12-(2,6-diphenylthiopyran-4-ylidene)-6,7-dimethoxydodeca-2,4,6,8,10-pentaenylidene]-2,6-diphenylthiopyran
CID 102318746
6-phenylcyclopenta[b]thiopyran
CID 175596578
[(4E)-4-(anilinomethylidene)-3-chloro-2-bicyclo[3.2.1]oct-2-enyl]methylidene-phenylazanium;4-[(E)-2-[(4E)-3-chloro-4-[2-(2,6-diphenylthiopyran-4-ylidene)ethylidene]-2-bicyclo[3.2.1]oct-2-enyl]ethenyl]-2,6-diphenylthiopyrylium;ethane;methane;methanesulfonic acid;4-methyl-2,6-diphenylthiopyrylium;tris(sulfur trioxide);dichloride
CID 160993227
2-(3,4-diphenylphenyl)thiophene
CID 150825396
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
4-[5-(2,6-diphenylpyran-4-ylidene)penta-1,3-dienyl]-2,6-diphenylpyrylium perchlorate
CID 139796304
2-thiophen-2-yl-1,4-dithiine
CID 66995291

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran?
The IUPAC name of 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran (CID 140811351) is 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran.
What is the SMILES notation for 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran?
The canonical SMILES for 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran is C(/C=C/c1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1)=C1C=C(c2cccs2)SC(c2cccs2)=C1.
What is the InChIKey of 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran?
The InChIKey is OHDLHAPSRDLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23S4/c1-3-12-26(13-4-1)30-20-24(21-31(36-30)27-14-5-2-6-15-27)10-7-11-25-22-32(28-16-8-18-34-28)37-33(23-25)29-17-9-19-35-29/h1-23H/q+1.
What are the key properties of 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran?
4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran has a molecular weight of 547.82 g/mol, XLogP of 11.25, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran is sourced from PubChem (CID 140811351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).