2-anthracen-9-ylthianthrene

C26H16S2 — CID 132527057

IUPAC2-anthracen-9-ylthianthrene
SMILESc1ccc2c(c1)Sc1ccc(-c3c4ccccc4cc4ccccc34)cc1S2
InChIInChI=1S/C26H16S2/c1-3-9-20-17(7-1)15-18-8-2-4-10-21(18)26(20)19-13-14-24-25(16-19)28-23-12-6-5-11-22(23)27-24/h1-16H
InChIKeySKIGZHHAHTYKLM-UHFFFAOYSA-N
MW392.55 g/mol
LogP8.28
Rot. Bonds1

About 2-anthracen-9-ylthianthrene

2-anthracen-9-ylthianthrene (PubChem CID 132527057) has the molecular formula C26H16S2 and a molecular weight of 392.55 g/mol. Its IUPAC name is 2-anthracen-9-ylthianthrene.

Molecular Properties

Compound Name2-anthracen-9-ylthianthrene
PubChem CID132527057
Molecular FormulaC26H16S2
Molecular Weight392.55 g/mol
Exact Mass392.07
IUPAC Name2-anthracen-9-ylthianthrene
SMILESc1ccc2c(c1)Sc1ccc(-c3c4ccccc4cc4ccccc34)cc1S2
InChIInChI=1S/C26H16S2/c1-3-9-20-17(7-1)15-18-8-2-4-10-21(18)26(20)19-13-14-24-25(16-19)28-23-12-6-5-11-22(23)27-24/h1-16H
InChIKeySKIGZHHAHTYKLM-UHFFFAOYSA-N
XLogP8.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-methyl-9-thianthren-2-ylacridin-10-ium
CID 100998673
2-(2-nitronaphthalen-1-yl)thianthrene
CID 145442067
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
9-(7-naphthalen-2-ylnaphthalen-2-yl)anthracene
CID 86701353
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
benzo[b]thianthrene
CID 19906774
9-(3-anthracen-9-yl-5-fluorophenyl)anthracene
CID 122597790
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
2-(4-anthracen-9-ylphenyl)triphenylene
CID 165006597
10-(4-aminophenyl)anthracen-2-amine
CID 59092768
3-(3-phenanthren-9-ylphenyl)-[1,4]benzodithiino[3,2-b]quinoxaline
CID 135215061
4-anthracen-9-yl-2-methylphenol
CID 156873853

Frequently Asked Questions

What is the IUPAC name of 2-anthracen-9-ylthianthrene?
The IUPAC name of 2-anthracen-9-ylthianthrene (CID 132527057) is 2-anthracen-9-ylthianthrene.
What is the SMILES notation for 2-anthracen-9-ylthianthrene?
The canonical SMILES for 2-anthracen-9-ylthianthrene is c1ccc2c(c1)Sc1ccc(-c3c4ccccc4cc4ccccc34)cc1S2.
What is the InChIKey of 2-anthracen-9-ylthianthrene?
The InChIKey is SKIGZHHAHTYKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16S2/c1-3-9-20-17(7-1)15-18-8-2-4-10-21(18)26(20)19-13-14-24-25(16-19)28-23-12-6-5-11-22(23)27-24/h1-16H.
What are the key properties of 2-anthracen-9-ylthianthrene?
2-anthracen-9-ylthianthrene has a molecular weight of 392.55 g/mol, XLogP of 8.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anthracen-9-ylthianthrene is sourced from PubChem (CID 132527057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).