2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one

C38H24O6S3 — CID 144622645

IUPAC2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one
SMILESO=C1c2ccccc2S(O)(O)c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)C(=O)c5ccccc5S6(O)O)ccc34)cc21
InChIInChI=1S/C38H24O6S3/c39-37-27-5-1-3-7-33(27)46(41,42)35-15-11-21(17-29(35)37)23-9-13-25-26-14-10-24(20-32(26)45-31(25)19-23)22-12-16-36-30(18-22)38(40)28-6-2-4-8-34(28)47(36,43)44/h1-20,41-44H
InChIKeyQKWGWIRIMUMESB-UHFFFAOYSA-N
MW672.81 g/mol
LogP10.81
Rot. Bonds2

About 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one

2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one (PubChem CID 144622645) has the molecular formula C38H24O6S3 and a molecular weight of 672.81 g/mol. Its IUPAC name is 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one.

Molecular Properties

Compound Name2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one
PubChem CID144622645
Molecular FormulaC38H24O6S3
Molecular Weight672.81 g/mol
Exact Mass672.07
IUPAC Name2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one
SMILESO=C1c2ccccc2S(O)(O)c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)C(=O)c5ccccc5S6(O)O)ccc34)cc21
InChIInChI=1S/C38H24O6S3/c39-37-27-5-1-3-7-33(27)46(41,42)35-15-11-21(17-29(35)37)23-9-13-25-26-14-10-24(20-32(26)45-31(25)19-23)22-12-16-36-30(18-22)38(40)28-6-2-4-8-34(28)47(36,43)44/h1-20,41-44H
InChIKeyQKWGWIRIMUMESB-UHFFFAOYSA-N
XLogP10.81
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 510.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one with MolForge

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Related Compounds

10,10-dioxo-2-[12-(9,10,10-trioxothioxanthen-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-2-yl]thioxanthen-9-one
CID 155081430
2,7-di(dibenzothiophen-3-yl)thioxanthen-9-one;hydrate
CID 144622663
2-(9-oxofluoren-2-yl)fluoren-9-one
CID 86119721
(2-dibenzothiophen-3-ylphenyl)boronic acid
CID 142752826
naphtho[2,3-b]thioxanthene-7,12,14-trione
CID 71049201
2-(40-tetradecacyclo[42.16.0.02,19.04,17.05,10.011,16.020,37.022,35.023,28.029,34.038,43.046,59.047,52.053,58]hexaconta-1(44),2(19),3,5,7,9,11,13,15,17,20(37),21,23,25,27,29,31,33,35,38(43),39,41,45,47,49,51,53,55,57,59-triacontaenyl)dibenzothiophene
CID 134429068
2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one
CID 122435447
N,4-diphenyl-N-[4-(7-phenyldibenzothiophen-3-yl)phenyl]aniline
CID 118186820
2,4-diphenyl-6-[7-[4-(4-phenylphenyl)phenyl]dibenzothiophen-3-yl]-1,3,5-triazine
CID 169059274
2-[4-[5-[4-([1]benzothiolo[3,2-b][1]benzothiol-2-yl)phenyl]naphthalen-1-yl]phenyl]-[1]benzothiolo[3,2-b][1]benzothiole
CID 156519950
2,4-diphenyl-6-(7-phenyldibenzothiophen-3-yl)-1,3,5-triazine
CID 154624619
3-[10-(10-dibenzothiophen-3-ylanthracen-9-yl)anthracen-9-yl]dibenzothiophene
CID 89273646

Frequently Asked Questions

What is the IUPAC name of 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one?
The IUPAC name of 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one (CID 144622645) is 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one.
What is the SMILES notation for 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one?
The canonical SMILES for 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one is O=C1c2ccccc2S(O)(O)c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc6c(c5)C(=O)c5ccccc5S6(O)O)ccc34)cc21.
What is the InChIKey of 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one?
The InChIKey is QKWGWIRIMUMESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24O6S3/c39-37-27-5-1-3-7-33(27)46(41,42)35-15-11-21(17-29(35)37)23-9-13-25-26-14-10-24(20-32(26)45-31(25)19-23)22-12-16-36-30(18-22)38(40)28-6-2-4-8-34(28)47(36,43)44/h1-20,41-44H.
What are the key properties of 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one?
2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one has a molecular weight of 672.81 g/mol, XLogP of 10.81, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one is sourced from PubChem (CID 144622645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).