3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one

C56H32N2O6S2 — CID 155081222

IUPAC3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(-c3c4c5ccccc5n(-c5ccccc5)c4c(-c4ccc5c(c4)S(=O)(=O)c4ccccc4C5=O)c4c5ccccc5n(-c5ccccc5)c34)ccc21
InChIInChI=1S/C56H32N2O6S2/c59-55-39-21-9-13-25-45(39)65(61,62)47-31-33(27-29-41(47)55)49-52-38-20-8-12-24-44(38)58(36-17-5-2-6-18-36)54(52)50(51-37-19-7-11-23-43(37)57(53(49)51)35-15-3-1-4-16-35)34-28-30-42-48(32-34)66(63,64)46-26-14-10-22-40(46)56(42)60/h1-32H
InChIKeySQCMELGUXVLAKQ-UHFFFAOYSA-N
MW893.01 g/mol
LogP11.97
Rot. Bonds4

About 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one

3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one (PubChem CID 155081222) has the molecular formula C56H32N2O6S2 and a molecular weight of 893.01 g/mol. Its IUPAC name is 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one
PubChem CID155081222
Molecular FormulaC56H32N2O6S2
Molecular Weight893.01 g/mol
Exact Mass892.17
IUPAC Name3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one
SMILESO=C1c2ccccc2S(=O)(=O)c2cc(-c3c4c5ccccc5n(-c5ccccc5)c4c(-c4ccc5c(c4)S(=O)(=O)c4ccccc4C5=O)c4c5ccccc5n(-c5ccccc5)c34)ccc21
InChIInChI=1S/C56H32N2O6S2/c59-55-39-21-9-13-25-45(39)65(61,62)47-31-33(27-29-41(47)55)49-52-38-20-8-12-24-44(38)58(36-17-5-2-6-18-36)54(52)50(51-37-19-7-11-23-43(37)57(53(49)51)35-15-3-1-4-16-35)34-28-30-42-48(32-34)66(63,64)46-26-14-10-22-40(46)56(42)60/h1-32H
InChIKeySQCMELGUXVLAKQ-UHFFFAOYSA-N
XLogP11.97
TPSA112.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.01
LogP ≤ 511.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one with MolForge

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Related Compounds

2-[5,11-bis(9-phenylcarbazol-3-yl)-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one
CID 155081092
10,10-dioxo-2-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)thioxanthen-9-one
CID 138709770
3-carbazol-9-yldibenzothiophene 5,5-dioxide
CID 135131341
3-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
CID 169131778
3-(11,11-dimethyl-5-phenyl-[1]benzosilolo[3,2-b]carbazol-2-yl)dibenzothiophene 5,5-dioxide
CID 148817621
3-(9-methylcarbazol-1-yl)dibenzothiophene 5,5-dioxide
CID 126632614
3,9-diphenyl-4-(9-phenylcarbazol-1-yl)carbazole
CID 90321729
6,12-bis(4-tert-butylphenyl)-5,7-diphenylindolo[2,3-b]carbazole
CID 171053131
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
3-[5-ethyl-2-phenyl-7-(4-phenylphenyl)-5H-1,3-diazepin-4-yl]-7-(9-phenylcarbazol-3-yl)dibenzothiophene 5,5-dioxide
CID 170101471
10,10-dioxothioxanthen-9-one;ethane
CID 142164564
9,18-diphenyl-27-[3-(4-phenylphenyl)phenyl]-9,18,27-triazaheptacyclo[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-dodecaene
CID 138730085

Frequently Asked Questions

What is the IUPAC name of 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one?
The IUPAC name of 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) is 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one is O=C1c2ccccc2S(=O)(=O)c2cc(-c3c4c5ccccc5n(-c5ccccc5)c4c(-c4ccc5c(c4)S(=O)(=O)c4ccccc4C5=O)c4c5ccccc5n(-c5ccccc5)c34)ccc21.
What is the InChIKey of 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one?
The InChIKey is SQCMELGUXVLAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H32N2O6S2/c59-55-39-21-9-13-25-45(39)65(61,62)47-31-33(27-29-41(47)55)49-52-38-20-8-12-24-44(38)58(36-17-5-2-6-18-36)54(52)50(51-37-19-7-11-23-43(37)57(53(49)51)35-15-3-1-4-16-35)34-28-30-42-48(32-34)66(63,64)46-26-14-10-22-40(46)56(42)60/h1-32H.
What are the key properties of 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one?
3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one has a molecular weight of 893.01 g/mol, XLogP of 11.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,11-diphenyl-12-(9,10,10-trioxothioxanthen-3-yl)indolo[3,2-b]carbazol-6-yl]-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 155081222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).