5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene

C37H24O2S3 — CID 88910670

IUPAC5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene
SMILESCS(=O)(=O)c1cc(-c2cccc3cc4ccccc4cc23)sc1-c1ccc(-c2c3ccccc3cc3ccccc23)s1
InChIInChI=1S/C37H24O2S3/c1-42(38,39)35-22-34(30-16-8-13-27-19-23-9-2-3-10-24(23)21-31(27)30)41-37(35)33-18-17-32(40-33)36-28-14-6-4-11-25(28)20-26-12-5-7-15-29(26)36/h2-22H,1H3
InChIKeySXXCBWHNEUZHIS-UHFFFAOYSA-N
MW596.80 g/mol
LogP10.83
Rot. Bonds4

About 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene

5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene (PubChem CID 88910670) has the molecular formula C37H24O2S3 and a molecular weight of 596.80 g/mol. Its IUPAC name is 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene.

Molecular Properties

Compound Name5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene
PubChem CID88910670
Molecular FormulaC37H24O2S3
Molecular Weight596.80 g/mol
Exact Mass596.09
IUPAC Name5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene
SMILESCS(=O)(=O)c1cc(-c2cccc3cc4ccccc4cc23)sc1-c1ccc(-c2c3ccccc3cc3ccccc23)s1
InChIInChI=1S/C37H24O2S3/c1-42(38,39)35-22-34(30-16-8-13-27-19-23-9-2-3-10-24(23)21-31(27)30)41-37(35)33-18-17-32(40-33)36-28-14-6-4-11-25(28)20-26-12-5-7-15-29(26)36/h2-22H,1H3
InChIKeySXXCBWHNEUZHIS-UHFFFAOYSA-N
XLogP10.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.80
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene
CID 88910841
9,10-di(anthracen-1-yl)anthracene
CID 58645093
1-tetracen-5-yltetracene
CID 91610936
1,2,3-tris(methylsulfonyl)naphthalene
CID 175594976
5-anthracen-9-ylthiophene-2-thiol
CID 102238987
2-naphthalen-1-yl-5-[5-[5-(5-naphthalen-1-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 14929397
1-methylsulfonylnaphthalene
CID 11206535
1-(2,6-dimethylphenyl)pentacene
CID 163989342
5-anthracen-1-ylbenzo[a]anthracene
CID 123576317
1-(2,3-diphenylphenyl)anthracene
CID 151584978
12-anthracen-1-yl-24-naphthalen-1-ylhexacyclo[11.11.0.02,11.05,10.014,23.017,22]tetracosa-1(24),2(11),3,5,7,9,12,14(23),15,17,19,21-dodecaene
CID 123963259
5-anthracen-1-ylthiadiazole
CID 173144135

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene?
The IUPAC name of 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene (CID 88910670) is 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene.
What is the SMILES notation for 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene?
The canonical SMILES for 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene is CS(=O)(=O)c1cc(-c2cccc3cc4ccccc4cc23)sc1-c1ccc(-c2c3ccccc3cc3ccccc23)s1.
What is the InChIKey of 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene?
The InChIKey is SXXCBWHNEUZHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24O2S3/c1-42(38,39)35-22-34(30-16-8-13-27-19-23-9-2-3-10-24(23)21-31(27)30)41-37(35)33-18-17-32(40-33)36-28-14-6-4-11-25(28)20-26-12-5-7-15-29(26)36/h2-22H,1H3.
What are the key properties of 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene?
5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene has a molecular weight of 596.80 g/mol, XLogP of 10.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene is sourced from PubChem (CID 88910670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).