2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one

C38H22O4S — CID 123670275

IUPAC2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one
SMILESO=c1c2c(oc3ccc(-c4cccc5c4sc4c(-c6ccc7oc8ccccc8c(=O)c7c6)cccc45)cc13)CCC=C2
InChIInChI=1S/C38H22O4S/c39-35-27-7-1-3-13-31(27)41-33-17-15-21(19-29(33)35)23-9-5-11-25-26-12-6-10-24(38(26)43-37(23)25)22-16-18-34-30(20-22)36(40)28-8-2-4-14-32(28)42-34/h1-3,5-13,15-20H,4,14H2
InChIKeyGJKCZPDFQDTXNW-UHFFFAOYSA-N
MW574.66 g/mol
LogP9.71
Rot. Bonds2

About 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one

2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one (PubChem CID 123670275) has the molecular formula C38H22O4S and a molecular weight of 574.66 g/mol. Its IUPAC name is 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one.

Molecular Properties

Compound Name2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one
PubChem CID123670275
Molecular FormulaC38H22O4S
Molecular Weight574.66 g/mol
Exact Mass574.12
IUPAC Name2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one
SMILESO=c1c2c(oc3ccc(-c4cccc5c4sc4c(-c6ccc7oc8ccccc8c(=O)c7c6)cccc45)cc13)CCC=C2
InChIInChI=1S/C38H22O4S/c39-35-27-7-1-3-13-31(27)41-33-17-15-21(19-29(33)35)23-9-5-11-25-26-12-6-10-24(38(26)43-37(23)25)22-16-18-34-30(20-22)36(40)28-8-2-4-14-32(28)42-34/h1-3,5-13,15-20H,4,14H2
InChIKeyGJKCZPDFQDTXNW-UHFFFAOYSA-N
XLogP9.71
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
CID 177106363
2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440820
2-dibenzothiophen-4-yldibenzofuran
CID 137466632
9-[2-[3-[2-(6-oxobenzo[c]chromen-9-yl)phenyl]-5-[2-(6-oxo-3,4-dihydrobenzo[c]chromen-9-yl)phenyl]phenyl]phenyl]benzo[c]chromen-6-one
CID 145132426
2-dibenzothiophen-4-yl-4-[4-[8-(6,7-dihydrodibenzofuran-1-yl)dibenzofuran-1-yl]naphthalen-1-yl]-6-phenyl-1,3,5-triazine
CID 167008444
2-[6-(9-oxoxanthen-3-yl)dibenzofuran-4-yl]xanthen-9-one
CID 69098478
7,8-dihydrobenzo[b]xanthen-12-one
CID 58280677
2-dibenzofuran-1-yl-4-(6,7-dihydrodibenzofuran-1-yl)-6-phenanthren-3-yl-1,3,5-triazine
CID 167008000
2-dibenzofuran-1-yl-4-[4-(8,9-dihydronaphtho[2,1-b][1]benzofuran-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170017751
2-(6,7-dihydrodibenzofuran-1-yl)-4-phenyl-6-(8-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407661
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-[3-(6-phenyldibenzothiophen-4-yl)phenyl]-1,3,5-triazine
CID 139549262
2-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]xanthen-9-one
CID 149482909

Frequently Asked Questions

What is the IUPAC name of 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one?
The IUPAC name of 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one (CID 123670275) is 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one.
What is the SMILES notation for 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one?
The canonical SMILES for 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one is O=c1c2c(oc3ccc(-c4cccc5c4sc4c(-c6ccc7oc8ccccc8c(=O)c7c6)cccc45)cc13)CCC=C2.
What is the InChIKey of 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one?
The InChIKey is GJKCZPDFQDTXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O4S/c39-35-27-7-1-3-13-31(27)41-33-17-15-21(19-29(33)35)23-9-5-11-25-26-12-6-10-24(38(26)43-37(23)25)22-16-18-34-30(20-22)36(40)28-8-2-4-14-32(28)42-34/h1-3,5-13,15-20H,4,14H2.
What are the key properties of 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one?
2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one has a molecular weight of 574.66 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(9-oxo-5,6-dihydroxanthen-2-yl)dibenzothiophen-4-yl]xanthen-9-one is sourced from PubChem (CID 123670275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).