6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline

C90H48N2O2S4 — CID 138661408

IUPAC6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline
SMILESc1ccc2c(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccc(-c6cccc7sc8c(-c9cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc(-c%10ccc%11oc%12ccccc%12c%11c%10)c9)c9ccccc9nc8c67)cc45)c3)c3sc4ccccc4c3nc2c1
InChIInChI=1S/C90H48N2O2S4/c1-7-27-72-66(19-1)82(89-85(91-72)68-21-6-12-32-79(68)97-89)57-44-54(59-23-13-25-64-63-18-5-11-31-78(63)95-87(59)64)43-55(45-57)60-24-14-26-65-71-48-51(36-39-80(71)96-88(60)65)58-22-15-33-81-84(58)86-90(98-81)83(67-20-2-8-28-73(67)92-86)56-41-52(49-34-37-76-69(46-49)61-16-3-9-29-74(61)93-76)40-53(42-56)50-35-38-77-70(47-50)62-17-4-10-30-75(62)94-77/h1-48H
InChIKeyYIRCUBAIWBNFMJ-UHFFFAOYSA-N
MW1317.65 g/mol
LogP27.72
Rot. Bonds7

About 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline

6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline (PubChem CID 138661408) has the molecular formula C90H48N2O2S4 and a molecular weight of 1317.65 g/mol. Its IUPAC name is 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline.

Molecular Properties

Compound Name6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline
PubChem CID138661408
Molecular FormulaC90H48N2O2S4
Molecular Weight1317.65 g/mol
Exact Mass1316.26
IUPAC Name6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline
SMILESc1ccc2c(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccc(-c6cccc7sc8c(-c9cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc(-c%10ccc%11oc%12ccccc%12c%11c%10)c9)c9ccccc9nc8c67)cc45)c3)c3sc4ccccc4c3nc2c1
InChIInChI=1S/C90H48N2O2S4/c1-7-27-72-66(19-1)82(89-85(91-72)68-21-6-12-32-79(68)97-89)57-44-54(59-23-13-25-64-63-18-5-11-31-78(63)95-87(59)64)43-55(45-57)60-24-14-26-65-71-48-51(36-39-80(71)96-88(60)65)58-22-15-33-81-84(58)86-90(98-81)83(67-20-2-8-28-73(67)92-86)56-41-52(49-34-37-76-69(46-49)61-16-3-9-29-74(61)93-76)40-53(42-56)50-35-38-77-70(47-50)62-17-4-10-30-75(62)94-77/h1-48H
InChIKeyYIRCUBAIWBNFMJ-UHFFFAOYSA-N
XLogP27.72
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.65
LogP ≤ 527.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline?
The IUPAC name of 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline (CID 138661408) is 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline.
What is the SMILES notation for 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline?
The canonical SMILES for 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline is c1ccc2c(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccc(-c6cccc7sc8c(-c9cc(-c%10ccc%11oc%12ccccc%12c%11c%10)cc(-c%10ccc%11oc%12ccccc%12c%11c%10)c9)c9ccccc9nc8c67)cc45)c3)c3sc4ccccc4c3nc2c1.
What is the InChIKey of 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline?
The InChIKey is YIRCUBAIWBNFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H48N2O2S4/c1-7-27-72-66(19-1)82(89-85(91-72)68-21-6-12-32-79(68)97-89)57-44-54(59-23-13-25-64-63-18-5-11-31-78(63)95-87(59)64)43-55(45-57)60-24-14-26-65-71-48-51(36-39-80(71)96-88(60)65)58-22-15-33-81-84(58)86-90(98-81)83(67-20-2-8-28-73(67)92-86)56-41-52(49-34-37-76-69(46-49)61-16-3-9-29-74(61)93-76)40-53(42-56)50-35-38-77-70(47-50)62-17-4-10-30-75(62)94-77/h1-48H.
What are the key properties of 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline?
6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline has a molecular weight of 1317.65 g/mol, XLogP of 27.72, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-([1]benzothiolo[3,2-b]quinolin-11-yl)-5-dibenzothiophen-4-ylphenyl]dibenzothiophen-2-yl]-11-[3,5-di(dibenzofuran-2-yl)phenyl]-[1]benzothiolo[3,2-b]quinoline is sourced from PubChem (CID 138661408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).