2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate

C37H22O2S3 — CID 144622663

IUPAC2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
SMILESO.O=c1c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2sc2ccc(-c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C37H20OS3.H2O/c38-37-29-17-21(23-9-13-27-25-5-1-3-7-31(25)40-35(27)19-23)11-15-33(29)39-34-16-12-22(18-30(34)37)24-10-14-28-26-6-2-4-8-32(26)41-36(28)20-24;/h1-20H;1H2
InChIKeyXFUSEEURPBDCNT-UHFFFAOYSA-N
MW594.78 g/mol
LogP10.66
Rot. Bonds2

About 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate

2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate (PubChem CID 144622663) has the molecular formula C37H22O2S3 and a molecular weight of 594.78 g/mol. Its IUPAC name is 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate.

Molecular Properties

Compound Name2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
PubChem CID144622663
Molecular FormulaC37H22O2S3
Molecular Weight594.78 g/mol
Exact Mass594.08
IUPAC Name2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
SMILESO.O=c1c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2sc2ccc(-c3ccc4c(c3)sc3ccccc34)cc12
InChIInChI=1S/C37H20OS3.H2O/c38-37-29-17-21(23-9-13-27-25-5-1-3-7-31(25)40-35(27)19-23)11-15-33(29)39-34-16-12-22(18-30(34)37)24-10-14-28-26-6-2-4-8-32(26)41-36(28)20-24;/h1-20H;1H2
InChIKeyXFUSEEURPBDCNT-UHFFFAOYSA-N
XLogP10.66
TPSA48.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.78
LogP ≤ 510.66
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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Frequently Asked Questions

What is the IUPAC name of 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate?
The IUPAC name of 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate (CID 144622663) is 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate.
What is the SMILES notation for 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate?
The canonical SMILES for 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate is O.O=c1c2cc(-c3ccc4c(c3)sc3ccccc34)ccc2sc2ccc(-c3ccc4c(c3)sc3ccccc34)cc12.
What is the InChIKey of 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate?
The InChIKey is XFUSEEURPBDCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20OS3.H2O/c38-37-29-17-21(23-9-13-27-25-5-1-3-7-31(25)40-35(27)19-23)11-15-33(29)39-34-16-12-22(18-30(34)37)24-10-14-28-26-6-2-4-8-32(26)41-36(28)20-24;/h1-20H;1H2.
What are the key properties of 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate?
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate has a molecular weight of 594.78 g/mol, XLogP of 10.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate is sourced from PubChem (CID 144622663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).