4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium

C31H21S6+ — CID 140811325

IUPAC4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium
SMILESC(/C=C/C=C/c1cc(-c2cccs2)[s+]c(-c2cccs2)c1)=C1C=C(c2cccs2)SC(c2cccs2)=C1
InChIInChI=1S/C31H21S6/c1(2-8-22-18-28(24-10-4-14-32-24)36-29(19-22)25-11-5-15-33-25)3-9-23-20-30(26-12-6-16-34-26)37-31(21-23)27-13-7-17-35-27/h1-21H/q+1
InChIKeyRXUPUUVMHOLGJD-UHFFFAOYSA-N
MW585.91 g/mol
LogP11.93
Rot. Bonds7

About 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium

4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium (PubChem CID 140811325) has the molecular formula C31H21S6+ and a molecular weight of 585.91 g/mol. Its IUPAC name is 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium.

Molecular Properties

Compound Name4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium
PubChem CID140811325
Molecular FormulaC31H21S6+
Molecular Weight585.91 g/mol
Exact Mass585.00
IUPAC Name4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium
SMILESC(/C=C/C=C/c1cc(-c2cccs2)[s+]c(-c2cccs2)c1)=C1C=C(c2cccs2)SC(c2cccs2)=C1
InChIInChI=1S/C31H21S6/c1(2-8-22-18-28(24-10-4-14-32-24)36-29(19-22)25-11-5-15-33-25)3-9-23-20-30(26-12-6-16-34-26)37-31(21-23)27-13-7-17-35-27/h1-21H/q+1
InChIKeyRXUPUUVMHOLGJD-UHFFFAOYSA-N
XLogP11.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.91
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-(2,6-diphenylthiopyrylium-4-yl)prop-2-enylidene]-2,6-dithiophen-2-ylthiopyran
CID 140811351
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
2,6-ditert-butyl-4-[(1E,3E)-5-(2,6-ditert-butylthiopyran-4-ylidene)penta-1,3-dienyl]thiopyrylium
CID 13007663
3,6-dithiophen-2-yldithiine
CID 86180239
5-(5-formyl-4-thiophen-2-yl-1H-pyrrol-2-yl)-3-thiophen-2-yl-1H-pyrrole-2-carbaldehyde
CID 102347965
2-[3-(3,5-dithiophen-2-ylphenyl)-5-thiophen-2-ylphenyl]thiophene
CID 25194793
2-thiophen-2-yl-1,4-dithiine
CID 66995291
(1Z,3E)-4-[4-(2,6-dithiophen-2-ylpyran-4-ylidene)-6-thiophen-2-ylpyran-2-yl]buta-1,3-diene-1-thiol
CID 155359471
5-thiophen-2-ylthiophen-3-one
CID 14634494
thiophene;2-thiophen-2-ylthiophene
CID 158809122
2-thiophen-2-ylthiophene;triazine
CID 175444863
2-[(Z)-prop-1-enyl]-5-thiophen-2-ylthiophene
CID 67628912

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium?
The IUPAC name of 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium (CID 140811325) is 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium.
What is the SMILES notation for 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium?
The canonical SMILES for 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium is C(/C=C/C=C/c1cc(-c2cccs2)[s+]c(-c2cccs2)c1)=C1C=C(c2cccs2)SC(c2cccs2)=C1.
What is the InChIKey of 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium?
The InChIKey is RXUPUUVMHOLGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21S6/c1(2-8-22-18-28(24-10-4-14-32-24)36-29(19-22)25-11-5-15-33-25)3-9-23-20-30(26-12-6-16-34-26)37-31(21-23)27-13-7-17-35-27/h1-21H/q+1.
What are the key properties of 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium?
4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium has a molecular weight of 585.91 g/mol, XLogP of 11.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-5-(2,6-dithiophen-2-ylthiopyran-4-ylidene)penta-1,3-dienyl]-2,6-dithiophen-2-ylthiopyrylium is sourced from PubChem (CID 140811325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).