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

C44H22O6S4 — CID 155081430

IUPAC10,10-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
SMILESO=C1c2ccccc2S(=O)(=O)c2ccc(-c3c4sc5ccccc5c4c(-c4ccc5c(c4)C(=O)c4ccccc4S5(=O)=O)c4sc5ccccc5c34)cc21
InChIInChI=1S/C44H22O6S4/c45-41-27-11-3-7-15-33(27)53(47,48)35-19-17-23(21-29(35)41)37-39-25-9-1-5-13-31(25)51-43(39)38(40-26-10-2-6-14-32(26)52-44(37)40)24-18-20-36-30(22-24)42(46)28-12-4-8-16-34(28)54(36,49)50/h1-22H
InChIKeySHIUBCCSYDFKGJ-UHFFFAOYSA-N
MW774.92 g/mol
LogP10.51
Rot. Bonds2

About 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

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 (PubChem CID 155081430) has the molecular formula C44H22O6S4 and a molecular weight of 774.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10,10-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
PubChem CID155081430
Molecular FormulaC44H22O6S4
Molecular Weight774.92 g/mol
Exact Mass774.03
IUPAC Name10,10-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
SMILESO=C1c2ccccc2S(=O)(=O)c2ccc(-c3c4sc5ccccc5c4c(-c4ccc5c(c4)C(=O)c4ccccc4S5(=O)=O)c4sc5ccccc5c34)cc21
InChIInChI=1S/C44H22O6S4/c45-41-27-11-3-7-15-33(27)53(47,48)35-19-17-23(21-29(35)41)37-39-25-9-1-5-13-31(25)51-43(39)38(40-26-10-2-6-14-32(26)52-44(37)40)24-18-20-36-30(22-24)42(46)28-12-4-8-16-34(28)54(36,49)50/h1-22H
InChIKeySHIUBCCSYDFKGJ-UHFFFAOYSA-N
XLogP10.51
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.92
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[7-(10,10-dihydroxy-9-oxothioxanthen-2-yl)dibenzothiophen-3-yl]-10,10-dihydroxythioxanthen-9-one
CID 144622645
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
ethane;2-methyl-10,10-dioxothioxanthen-9-one
CID 145125707
2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one
CID 122435447
3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one
CID 155081222
2,4-dimethyl-10,10-dioxothioxanthen-9-one;2,4-dimethylthioxanthen-9-one;hydrogen peroxide;methane
CID 159137706
2,7-di(dibenzothiophen-4-yl)-10H-anthracen-9-one
CID 164765338
9-thiaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-one
CID 101408170
2-[5-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-3-phenoxazin-10-ylthieno[3,2-b]thiophen-6-yl]-10,10-dioxothioxanthen-9-one
CID 153316606
5,9-dibromofluoreno[4,3-b][1]benzothiol-7-one
CID 126632985
11-[3-(10-phenylanthracen-9-yl)phenyl]-3,20-dithiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaene
CID 122427280
2-(4-chlorophenyl)dibenzothiophene 5,5-dioxide
CID 148523872

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1c2ccccc2S(=O)(=O)c2ccc(-c3c4sc5ccccc5c4c(-c4ccc5c(c4)C(=O)c4ccccc4S5(=O)=O)c4sc5ccccc5c34)cc21.
What is the InChIKey of 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?
The InChIKey is SHIUBCCSYDFKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H22O6S4/c45-41-27-11-3-7-15-33(27)53(47,48)35-19-17-23(21-29(35)41)37-39-25-9-1-5-13-31(25)51-43(39)38(40-26-10-2-6-14-32(26)52-44(37)40)24-18-20-36-30(22-24)42(46)28-12-4-8-16-34(28)54(36,49)50/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 774.92 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155081430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).