3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C55H33N3OS — CID 159421645

About 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 159421645) has the molecular formula C55H33N3OS and a molecular weight of 783.96 g/mol. Its IUPAC name is 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 159421645
• Molecular Formula: C55H33N3OS
• Molecular Weight: 783.96 g/mol
• Exact Mass: 783.23
• IUPAC Name: 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6cc(-c7cccc8c7oc7ccccc78)ccc6c6c5sc5ccccc56)cc4)cc3)n2)cc1
• InChI: InChI=1S/C55H33N3OS/c1-3-12-36(13-4-1)46-33-47(37-14-5-2-6-15-37)58-55(57-46)39-28-24-35(25-29-39)34-22-26-38(27-23-34)52-54-51(45-17-8-10-21-50(45)60-54)44-31-30-40(32-48(44)56-52)41-18-11-19-43-42-16-7-9-20-49(42)59-53(41)43/h1-33H
• InChIKey: XMODTLGFNYNCOW-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.96
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The IUPAC name of 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 159421645) is 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

What is the SMILES notation for 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The canonical SMILES for 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6cc(-c7cccc8c7oc7ccccc78)ccc6c6c5sc5ccccc56)cc4)cc3)n2)cc1.

What is the InChIKey of 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The InChIKey is XMODTLGFNYNCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS/c1-3-12-36(13-4-1)46-33-47(37-14-5-2-6-15-37)58-55(57-46)39-28-24-35(25-29-39)34-22-26-38(27-23-34)52-54-51(45-17-8-10-21-50(45)60-54)44-31-30-40(32-48(44)56-52)41-18-11-19-43-42-16-7-9-20-49(42)59-53(41)43/h1-33H.

What are the key properties of 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 783.96 g/mol, XLogP of 15.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzofuran-4-yl-6-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 159421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).