3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C110H68N6OS2 — CID 162124424

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

3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 162124424) has the molecular formula C110H68N6OS2 and a molecular weight of 1553.93 g/mol. Its IUPAC name is 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 162124424
• Molecular Formula: C110H68N6OS2
• Molecular Weight: 1553.93 g/mol
• Exact Mass: 1552.49
• IUPAC Name: 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4sc6ccccc6c45)c3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6ccc7c(c6)nc(-c6ccccc6)c6sc8ccccc8c67)c5)c4)n3)cc2)cc1
• InChI: InChI=1S/C55H33N3OS.C55H35N3S/c1-3-13-35(14-4-1)46-33-47(36-27-25-34(26-28-36)41-21-12-22-43-42-19-7-9-23-49(42)59-53(41)43)58-55(57-46)40-18-11-17-38(31-40)39-29-30-44-48(32-39)56-52(37-15-5-2-6-16-37)54-51(44)45-20-8-10-24-50(45)60-54;1-4-14-36(15-5-1)37-26-28-39(29-27-37)49-35-48(38-16-6-2-7-17-38)57-55(58-49)45-23-13-22-43(33-45)41-20-12-21-42(32-41)44-30-31-46-50(34-44)56-53(40-18-8-3-9-19-40)54-52(46)47-24-10-11-25-51(47)59-54/h1-33H;1-35H
• InChIKey: ZHVMKKNPJPLPTF-UHFFFAOYSA-N
• XLogP: 30.36
• TPSA: 90.48 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1553.93
LogP ≤ 5	30.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 162124424) is 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

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

The canonical SMILES for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)cc3)nc(-c3cccc(-c4ccc5c(c4)nc(-c4ccccc4)c4sc6ccccc6c45)c3)n2)cc1.c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4cccc(-c5cccc(-c6ccc7c(c6)nc(-c6ccccc6)c6sc8ccccc8c67)c5)c4)n3)cc2)cc1.

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

The InChIKey is ZHVMKKNPJPLPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3OS.C55H35N3S/c1-3-13-35(14-4-1)46-33-47(36-27-25-34(26-28-36)41-21-12-22-43-42-19-7-9-23-49(42)59-53(41)43)58-55(57-46)40-18-11-17-38(31-40)39-29-30-44-48(32-39)56-52(37-15-5-2-6-16-37)54-51(44)45-20-8-10-24-50(45)60-54;1-4-14-36(15-5-1)37-26-28-39(29-27-37)49-35-48(38-16-6-2-7-17-38)57-55(58-49)45-23-13-22-43(33-45)41-20-12-21-42(32-41)44-30-31-46-50(34-44)56-53(40-18-8-3-9-19-40)54-52(46)47-24-10-11-25-51(47)59-54/h1-33H;1-35H.

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

3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 1553.93 g/mol, XLogP of 30.36, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-6-phenyl-[1]benzothiolo[2,3-c]quinoline;6-phenyl-3-[3-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 162124424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).