5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline

C86H48N6O2S2 — CID 155018972

IUPAC5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4ccc(-c5ccc(-c6nc(-c7ccc(-c8nc9c%10ccccc%10sc9c9ccccc89)cc7)cc(-c7cccc8oc9ccccc9c78)n6)cc5)cc4)cc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)cc4)n3)cccc12
InChIInChI=1S/C86H48N6O2S2/c1-3-18-61-58(16-1)78(91-80-65-21-7-11-29-75(65)95-83(61)80)54-41-37-52(38-42-54)69-47-68(88-86(89-69)67-25-13-23-60-57-15-5-9-26-72(57)94-82(60)67)51-35-31-49(32-36-51)50-33-45-56(46-34-50)85-87-70(48-71(90-85)63-24-14-28-74-77(63)64-20-6-10-27-73(64)93-74)53-39-43-55(44-40-53)79-59-17-2-4-19-62(59)84-81(92-79)66-22-8-12-30-76(66)96-84/h1-48H
InChIKeyWXFHYICYORIHJM-UHFFFAOYSA-N
MW1261.50 g/mol
LogP23.90
Rot. Bonds9

About 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline

5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (PubChem CID 155018972) has the molecular formula C86H48N6O2S2 and a molecular weight of 1261.50 g/mol. Its IUPAC name is 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.

Molecular Properties

Compound Name5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
PubChem CID155018972
Molecular FormulaC86H48N6O2S2
Molecular Weight1261.50 g/mol
Exact Mass1260.33
IUPAC Name5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline
SMILESc1ccc2c(c1)oc1c(-c3nc(-c4ccc(-c5ccc(-c6nc(-c7ccc(-c8nc9c%10ccccc%10sc9c9ccccc89)cc7)cc(-c7cccc8oc9ccccc9c78)n6)cc5)cc4)cc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)cc4)n3)cccc12
InChIInChI=1S/C86H48N6O2S2/c1-3-18-61-58(16-1)78(91-80-65-21-7-11-29-75(65)95-83(61)80)54-41-37-52(38-42-54)69-47-68(88-86(89-69)67-25-13-23-60-57-15-5-9-26-72(57)94-82(60)67)51-35-31-49(32-36-51)50-33-45-56(46-34-50)85-87-70(48-71(90-85)63-24-14-28-74-77(63)64-20-6-10-27-73(64)93-74)53-39-43-55(44-40-53)79-59-17-2-4-19-62(59)84-81(92-79)66-22-8-12-30-76(66)96-84/h1-48H
InChIKeyWXFHYICYORIHJM-UHFFFAOYSA-N
XLogP23.90
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.50
LogP ≤ 523.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The IUPAC name of 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline (CID 155018972) is 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline.
What is the SMILES notation for 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The canonical SMILES for 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is c1ccc2c(c1)oc1c(-c3nc(-c4ccc(-c5ccc(-c6nc(-c7ccc(-c8nc9c%10ccccc%10sc9c9ccccc89)cc7)cc(-c7cccc8oc9ccccc9c78)n6)cc5)cc4)cc(-c4ccc(-c5nc6c7ccccc7sc6c6ccccc56)cc4)n3)cccc12.
What is the InChIKey of 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
The InChIKey is WXFHYICYORIHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H48N6O2S2/c1-3-18-61-58(16-1)78(91-80-65-21-7-11-29-75(65)95-83(61)80)54-41-37-52(38-42-54)69-47-68(88-86(89-69)67-25-13-23-60-57-15-5-9-26-72(57)94-82(60)67)51-35-31-49(32-36-51)50-33-45-56(46-34-50)85-87-70(48-71(90-85)63-24-14-28-74-77(63)64-20-6-10-27-73(64)93-74)53-39-43-55(44-40-53)79-59-17-2-4-19-62(59)84-81(92-79)66-22-8-12-30-76(66)96-84/h1-48H.
What are the key properties of 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline?
5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline has a molecular weight of 1261.50 g/mol, XLogP of 23.90, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[4-[6-[4-([1]benzothiolo[3,2-c]isoquinolin-5-yl)phenyl]-2-dibenzofuran-4-ylpyrimidin-4-yl]phenyl]phenyl]-6-dibenzofuran-1-ylpyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-c]isoquinoline is sourced from PubChem (CID 155018972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).