4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine

C89H51N7O2S2 — CID 139406265

IUPAC4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5oc6ccc(-c7cc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc(-c8ccnc9c8sc8ccccc89)c7)cc6c5c4)c3)cc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccnc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C89H51N7O2S2/c1-4-17-52(18-5-1)86-92-74(51-75(93-86)64-44-60(57-32-35-77-71(49-57)68-25-10-13-28-76(68)97-77)42-62(46-64)66-37-39-90-82-69-26-11-14-29-80(69)99-84(66)82)59-24-16-23-55(41-59)56-31-34-78-72(48-56)73-50-58(33-36-79(73)98-78)61-43-63(67-38-40-91-83-70-27-12-15-30-81(70)100-85(67)83)47-65(45-61)89-95-87(53-19-6-2-7-20-53)94-88(96-89)54-21-8-3-9-22-54/h1-51H
InChIKeySUYCKZBGCBFGKS-UHFFFAOYSA-N
MW1314.57 g/mol
LogP24.32
Rot. Bonds11

About 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine

4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 139406265) has the molecular formula C89H51N7O2S2 and a molecular weight of 1314.57 g/mol. Its IUPAC name is 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
PubChem CID139406265
Molecular FormulaC89H51N7O2S2
Molecular Weight1314.57 g/mol
Exact Mass1313.35
IUPAC Name4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5oc6ccc(-c7cc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc(-c8ccnc9c8sc8ccccc89)c7)cc6c5c4)c3)cc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccnc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C89H51N7O2S2/c1-4-17-52(18-5-1)86-92-74(51-75(93-86)64-44-60(57-32-35-77-71(49-57)68-25-10-13-28-76(68)97-77)42-62(46-64)66-37-39-90-82-69-26-11-14-29-80(69)99-84(66)82)59-24-16-23-55(41-59)56-31-34-78-72(48-56)73-50-58(33-36-79(73)98-78)61-43-63(67-38-40-91-83-70-27-12-15-30-81(70)100-85(67)83)47-65(45-61)89-95-87(53-19-6-2-7-20-53)94-88(96-89)54-21-8-3-9-22-54/h1-51H
InChIKeySUYCKZBGCBFGKS-UHFFFAOYSA-N
XLogP24.32
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001314.57
LogP ≤ 524.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
The IUPAC name of 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine (CID 139406265) is 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine.
What is the SMILES notation for 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
The canonical SMILES for 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine is c1ccc(-c2nc(-c3cccc(-c4ccc5oc6ccc(-c7cc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)cc(-c8ccnc9c8sc8ccccc89)c7)cc6c5c4)c3)cc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4ccnc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
The InChIKey is SUYCKZBGCBFGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H51N7O2S2/c1-4-17-52(18-5-1)86-92-74(51-75(93-86)64-44-60(57-32-35-77-71(49-57)68-25-10-13-28-76(68)97-77)42-62(46-64)66-37-39-90-82-69-26-11-14-29-80(69)99-84(66)82)59-24-16-23-55(41-59)56-31-34-78-72(48-56)73-50-58(33-36-79(73)98-78)61-43-63(67-38-40-91-83-70-27-12-15-30-81(70)100-85(67)83)47-65(45-61)89-95-87(53-19-6-2-7-20-53)94-88(96-89)54-21-8-3-9-22-54/h1-51H.
What are the key properties of 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine?
4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine has a molecular weight of 1314.57 g/mol, XLogP of 24.32, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[8-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-dibenzofuran-2-ylphenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 139406265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).