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

C110H66N6OS2 — CID 159145232

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

2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline (PubChem CID 159145232) has the molecular formula C110H66N6OS2 and a molecular weight of 1551.91 g/mol. Its IUPAC name is 2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 159145232
• Molecular Formula: C110H66N6OS2
• Molecular Weight: 1551.91 g/mol
• Exact Mass: 1550.47
• IUPAC Name: 2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cccc8oc9ccccc9c78)cc6)cc5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4nc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C55H33N3OS.C55H33N3S/c1-3-12-36(13-4-1)46-33-47(58-55(57-46)39-14-5-2-6-15-39)37-26-28-38(29-27-37)53-54-52(43-17-8-10-21-50(43)60-54)44-32-40(30-31-45(44)56-53)34-22-24-35(25-23-34)41-18-11-20-49-51(41)42-16-7-9-19-48(42)59-49;1-3-13-34(14-4-1)49-33-50(58-55(57-49)37-15-5-2-6-16-37)35-23-25-36(26-24-35)53-54-52(45-21-11-12-22-51(45)59-54)47-32-39(28-30-48(47)56-53)38-27-29-44-42-19-8-7-17-40(42)41-18-9-10-20-43(41)46(44)31-38/h1-33H;1-33H
• InChIKey: KIPFTADZQVJKGL-UHFFFAOYSA-N
• XLogP: 30.48
• TPSA: 90.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1551.91
LogP ≤ 5	30.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline (CID 159145232) is 2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline.

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

The canonical SMILES for 2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4nc5ccc(-c6ccc(-c7cccc8oc9ccccc9c78)cc6)cc5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccc(-c4nc5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5c5c4sc4ccccc45)cc3)nc(-c3ccccc3)n2)cc1.

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

The InChIKey is KIPFTADZQVJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS.C55H33N3S/c1-3-12-36(13-4-1)46-33-47(58-55(57-46)39-14-5-2-6-15-39)37-26-28-38(29-27-37)53-54-52(43-17-8-10-21-50(43)60-54)44-32-40(30-31-45(44)56-53)34-22-24-35(25-23-34)41-18-11-20-49-51(41)42-16-7-9-19-48(42)59-49;1-3-13-34(14-4-1)49-33-50(58-55(57-49)37-15-5-2-6-16-37)35-23-25-36(26-24-35)53-54-52(45-21-11-12-22-51(45)59-54)47-32-39(28-30-48(47)56-53)38-27-29-44-42-19-8-7-17-40(42)41-18-9-10-20-43(41)46(44)31-38/h1-33H;1-33H.

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

2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 1551.91 g/mol, XLogP of 30.48, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-dibenzofuran-1-ylphenyl)-6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline;6-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-2-triphenylen-2-yl-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 159145232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).