2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one

C38H22OS2 — CID 164765338

IUPAC2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
SMILESO=C1c2cc(-c3cccc4c3sc3ccccc34)ccc2Cc2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C38H22OS2/c39-36-32-20-24(26-9-5-11-30-28-7-1-3-13-34(28)40-37(26)30)17-15-22(32)19-23-16-18-25(21-33(23)36)27-10-6-12-31-29-8-2-4-14-35(29)41-38(27)31/h1-18,20-21H,19H2
InChIKeyFQMBLNUVHMBHAY-UHFFFAOYSA-N
MW558.73 g/mol
LogP10.89
Rot. Bonds2

About 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one

2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one (PubChem CID 164765338) has the molecular formula C38H22OS2 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one.

Molecular Properties

Compound Name2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
PubChem CID164765338
Molecular FormulaC38H22OS2
Molecular Weight558.73 g/mol
Exact Mass558.11
IUPAC Name2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
SMILESO=C1c2cc(-c3cccc4c3sc3ccccc34)ccc2Cc2ccc(-c3cccc4c3sc3ccccc34)cc21
InChIInChI=1S/C38H22OS2/c39-36-32-20-24(26-9-5-11-30-28-7-1-3-13-34(28)40-37(26)30)17-15-22(32)19-23-16-18-25(21-33(23)36)27-10-6-12-31-29-8-2-4-14-35(29)41-38(27)31/h1-18,20-21H,19H2
InChIKeyFQMBLNUVHMBHAY-UHFFFAOYSA-N
XLogP10.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 510.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
4-(3-biphenylen-2-ylphenyl)dibenzothiophene
CID 172750240
4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-(9H-fluoren-3-yl)-6-(4-phenylphenyl)dibenzothiophene
CID 157122579
4-(9H-fluoren-3-yl)-6-(3-phenylphenyl)dibenzothiophene
CID 157122578
4-[3-[3-[8-[3-(4-phenylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]phenyl]dibenzothiophene
CID 118346451
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[9-(9H-fluoren-1-yl)chrysen-3-yl]dibenzothiophene
CID 171590545
4-(3-dibenzothiophen-4-ylphenyl)-6-triphenylen-2-yldibenzothiophene
CID 140940381
4-[3-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]dibenzothiophene
CID 177115886
4-(9,9'-spirobi[fluorene]-2-yl)dibenzothiophene
CID 102194736

Frequently Asked Questions

What is the IUPAC name of 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one?
The IUPAC name of 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one (CID 164765338) is 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one.
What is the SMILES notation for 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one?
The canonical SMILES for 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one is O=C1c2cc(-c3cccc4c3sc3ccccc34)ccc2Cc2ccc(-c3cccc4c3sc3ccccc34)cc21.
What is the InChIKey of 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one?
The InChIKey is FQMBLNUVHMBHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22OS2/c39-36-32-20-24(26-9-5-11-30-28-7-1-3-13-34(28)40-37(26)30)17-15-22(32)19-23-16-18-25(21-33(23)36)27-10-6-12-31-29-8-2-4-14-35(29)41-38(27)31/h1-18,20-21H,19H2.
What are the key properties of 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one?
2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one has a molecular weight of 558.73 g/mol, XLogP of 10.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one is sourced from PubChem (CID 164765338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).