2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole

C34H20S4 — CID 101335692

IUPAC2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole
SMILESc1ccc(/C(=C(/c2ccccc2)c2cc3c(ccc4sccc43)s2)c2cc3c(ccc4sccc43)s2)cc1
InChIInChI=1S/C34H20S4/c1-3-7-21(8-4-1)33(31-19-25-23-15-17-35-27(23)11-13-29(25)37-31)34(22-9-5-2-6-10-22)32-20-26-24-16-18-36-28(24)12-14-30(26)38-32/h1-20H/b34-33+
InChIKeyOKQNPKJNQSIPPA-JEIPZWNWSA-N
MW556.80 g/mol
LogP11.55
Rot. Bonds4

About 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole

2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole (PubChem CID 101335692) has the molecular formula C34H20S4 and a molecular weight of 556.80 g/mol. Its IUPAC name is 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole.

Molecular Properties

Compound Name2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole
PubChem CID101335692
Molecular FormulaC34H20S4
Molecular Weight556.80 g/mol
Exact Mass556.04
IUPAC Name2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole
SMILESc1ccc(/C(=C(/c2ccccc2)c2cc3c(ccc4sccc43)s2)c2cc3c(ccc4sccc43)s2)cc1
InChIInChI=1S/C34H20S4/c1-3-7-21(8-4-1)33(31-19-25-23-15-17-35-27(23)11-13-29(25)37-31)34(22-9-5-2-6-10-22)32-20-26-24-16-18-36-28(24)12-14-30(26)38-32/h1-20H/b34-33+
InChIKeyOKQNPKJNQSIPPA-JEIPZWNWSA-N
XLogP11.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-thieno[3,2-e][1]benzothiol-2-ylphenyl)thieno[3,2-e][1]benzothiole
CID 143769804
benzene;benzo[e][1]benzothiole
CID 174845416
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
7-ethyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411414
2-[(E)-2-thiophen-2-ylethenyl]thieno[3,2-e][1]benzothiole
CID 12964104
thieno[3,2-e][1]benzothiole-2-carbonitrile
CID 102479264
3-[1-(1-benzothiophen-3-yl)-2,2-diphenylethenyl]-1-benzothiophene
CID 177256716
methyl 4-[2-(1-benzothiophen-4-yl)ethenyl]-1-benzothiophene-2-carboxylate
CID 57282914
naphtho[2,3-e][1]benzothiole-2-carboxylic acid
CID 134693380
7-nonyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410769
N-(2-formylthieno[3,2-c]pyridin-4-yl)benzamide;N-thieno[3,2-c]pyridin-4-ylbenzamide
CID 167654711
dibenzothiophene;thieno[3,2-e][1,2,3]benzothiadiazole
CID 161323465

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole?
The IUPAC name of 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole (CID 101335692) is 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole.
What is the SMILES notation for 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole?
The canonical SMILES for 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole is c1ccc(/C(=C(/c2ccccc2)c2cc3c(ccc4sccc43)s2)c2cc3c(ccc4sccc43)s2)cc1.
What is the InChIKey of 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole?
The InChIKey is OKQNPKJNQSIPPA-JEIPZWNWSA-N. The full InChI is InChI=1S/C34H20S4/c1-3-7-21(8-4-1)33(31-19-25-23-15-17-35-27(23)11-13-29(25)37-31)34(22-9-5-2-6-10-22)32-20-26-24-16-18-36-28(24)12-14-30(26)38-32/h1-20H/b34-33+.
What are the key properties of 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole?
2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole has a molecular weight of 556.80 g/mol, XLogP of 11.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,2-diphenyl-2-thieno[3,2-e][1]benzothiol-2-ylethenyl]thieno[3,2-e][1]benzothiole is sourced from PubChem (CID 101335692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).