2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one

C44H26N2O3S2 — CID 122435447

IUPAC2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one
SMILESCn1c2ccccc2c2cc3c(cc21)c1ccccc1n3-c1cccc2c1sc1c(-c3ccc4c(c3)C(=O)c3ccccc3S4(=O)=O)cccc12
InChIInChI=1S/C44H26N2O3S2/c1-45-35-16-5-2-10-27(35)32-24-39-33(23-38(32)45)28-11-3-6-17-36(28)46(39)37-18-9-15-30-29-14-8-13-26(43(29)50-44(30)37)25-20-21-41-34(22-25)42(47)31-12-4-7-19-40(31)51(41,48)49/h2-24H,1H3
InChIKeyAEMJPBXLJVWQPV-UHFFFAOYSA-N
MW694.84 g/mol
LogP10.84
Rot. Bonds2

About 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one

2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one (PubChem CID 122435447) has the molecular formula C44H26N2O3S2 and a molecular weight of 694.84 g/mol. Its IUPAC name is 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one
PubChem CID122435447
Molecular FormulaC44H26N2O3S2
Molecular Weight694.84 g/mol
Exact Mass694.14
IUPAC Name2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one
SMILESCn1c2ccccc2c2cc3c(cc21)c1ccccc1n3-c1cccc2c1sc1c(-c3ccc4c(c3)C(=O)c3ccccc3S4(=O)=O)cccc12
InChIInChI=1S/C44H26N2O3S2/c1-45-35-16-5-2-10-27(35)32-24-39-33(23-38(32)45)28-11-3-6-17-36(28)46(39)37-18-9-15-30-29-14-8-13-26(43(29)50-44(30)37)25-20-21-41-34(22-25)42(47)31-12-4-7-19-40(31)51(41,48)49/h2-24H,1H3
InChIKeyAEMJPBXLJVWQPV-UHFFFAOYSA-N
XLogP10.84
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one with MolForge

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Related Compounds

2,8-bis(2-carbazol-9-ylphenyl)dibenzothiophene 5,5-dioxide
CID 135252120
3,6-bis(9-phenylcarbazol-3-yl)-9-(6-phenyldibenzothiophen-4-yl)carbazole
CID 88594595
3-phenyl-9-(6-phenyldibenzothiophen-4-yl)pyrrolo[3,2-b]carbazole
CID 118315209
3-(9-methylcarbazol-1-yl)dibenzothiophene 5,5-dioxide
CID 126632614
3-[2,6-bis(9-phenylcarbazol-3-yl)dibenzothiophen-4-yl]-9-phenylcarbazole
CID 58099686
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-[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
5-(4-dibenzothiophen-4-ylphenyl)-11-(2-phenylphenyl)indolo[3,2-b]carbazole
CID 126580053
9-[4-[6-(4-carbazol-9-ylphenyl)dibenzothiophen-4-yl]phenyl]carbazole
CID 118595129
bis[bis(phosphanyl)phosphanyl]phosphanyl-bis[bis(phosphanyl)phosphanyl]phosphane;bis[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane;2-bromo-10,10-dioxothioxanthen-9-one;2-[9-[3,6-di(carbazol-9-yl)carbazol-9-yl]dibenzothiophen-1-yl]-10,10-dioxothioxanthen-9-one;3,6-di(carbazol-9-yl)-9-[9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-1-yl]carbazole;sulfanylidene-[[[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
CID 159938866
10,10-dioxo-2-(9-phenylcarbazol-3-yl)-6-(9-phenyl-9H-fluoren-3-yl)thioxanthen-9-one
CID 138709770
9-(8-dibenzofuran-2-yl-6-phenyldibenzothiophen-4-yl)-2-phenylcarbazole
CID 147837275

Frequently Asked Questions

What is the IUPAC name of 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one?
The IUPAC name of 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one (CID 122435447) is 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one is Cn1c2ccccc2c2cc3c(cc21)c1ccccc1n3-c1cccc2c1sc1c(-c3ccc4c(c3)C(=O)c3ccccc3S4(=O)=O)cccc12.
What is the InChIKey of 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one?
The InChIKey is AEMJPBXLJVWQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N2O3S2/c1-45-35-16-5-2-10-27(35)32-24-39-33(23-38(32)45)28-11-3-6-17-36(28)46(39)37-18-9-15-30-29-14-8-13-26(43(29)50-44(30)37)25-20-21-41-34(22-25)42(47)31-12-4-7-19-40(31)51(41,48)49/h2-24H,1H3.
What are the key properties of 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one?
2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one has a molecular weight of 694.84 g/mol, XLogP of 10.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(5-methylindolo[3,2-b]carbazol-11-yl)dibenzothiophen-4-yl]-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 122435447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).