2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione

C26H20O2S2 — CID 170961016

IUPAC2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)s2)s1
InChIInChI=1S/C26H20O2S2/c1-26(2,3)23-13-12-22(30-23)21-11-10-20(29-21)15-8-9-18-19(14-15)25(28)17-7-5-4-6-16(17)24(18)27/h4-14H,1-3H3
InChIKeyZROOXFJMXPEANZ-UHFFFAOYSA-N
MW428.58 g/mol
LogP7.22
Rot. Bonds2

About 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione

2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione (PubChem CID 170961016) has the molecular formula C26H20O2S2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione
PubChem CID170961016
Molecular FormulaC26H20O2S2
Molecular Weight428.58 g/mol
Exact Mass428.09
IUPAC Name2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione
SMILESCC(C)(C)c1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)s2)s1
InChIInChI=1S/C26H20O2S2/c1-26(2,3)23-13-12-22(30-23)21-11-10-20(29-21)15-8-9-18-19(14-15)25(28)17-7-5-4-6-16(17)24(18)27/h4-14H,1-3H3
InChIKeyZROOXFJMXPEANZ-UHFFFAOYSA-N
XLogP7.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-[5-(9-oxofluoren-2-yl)thiophen-2-yl]thiophen-2-yl]fluoren-9-one
CID 86020622
2-(9-oxofluoren-2-yl)fluoren-9-one
CID 86119721
2,3-bis(4-tert-butylphenyl)anthracene-9,10-dione
CID 135067467
4-(5-tert-butylthiophen-2-yl)aniline
CID 10399021
2,6-dithiophen-2-ylanthracene-9,10-dione
CID 11079243
2-thiophen-3-ylanthracene-9,10-dione
CID 170898858
2-tert-butyl-5-[4-(trifluoromethyl)phenyl]thiophene
CID 59066519
2-(9,9-dimethylfluoren-2-yl)-5-[5-(9,9-dimethylfluoren-2-yl)thiophen-2-yl]thiophene
CID 155449285
1-[2-(5-tert-butylthiophen-2-yl)phenyl]ethanone
CID 167376213
2-[[4-[5-[5-[(1,3-dioxoinden-2-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]phenyl]methylidene]indene-1,3-dione
CID 176643790
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione
CID 58300937

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione?
The IUPAC name of 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione (CID 170961016) is 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione.
What is the SMILES notation for 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione?
The canonical SMILES for 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione is CC(C)(C)c1ccc(-c2ccc(-c3ccc4c(c3)C(=O)c3ccccc3C4=O)s2)s1.
What is the InChIKey of 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione?
The InChIKey is ZROOXFJMXPEANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O2S2/c1-26(2,3)23-13-12-22(30-23)21-11-10-20(29-21)15-8-9-18-19(14-15)25(28)17-7-5-4-6-16(17)24(18)27/h4-14H,1-3H3.
What are the key properties of 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione?
2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione has a molecular weight of 428.58 g/mol, XLogP of 7.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]anthracene-9,10-dione is sourced from PubChem (CID 170961016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).