4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine

C158H98N6S3 — CID 158502454

About 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine

4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine (PubChem CID 158502454) has the molecular formula C158H98N6S3 and a molecular weight of 2176.76 g/mol. Its IUPAC name is 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine
• PubChem CID: 158502454
• Molecular Formula: C158H98N6S3
• Molecular Weight: 2176.76 g/mol
• Exact Mass: 2174.70
• IUPAC Name: 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1
• InChI: InChI=1S/C54H34N2S.2C52H32N2S/c1-2-11-38(12-3-1)50-34-51(56-54(55-50)43-15-10-14-41(31-43)48-33-42-13-4-5-16-44(42)45-17-6-7-18-46(45)48)39-27-25-36(26-28-39)35-21-23-37(24-22-35)40-29-30-53-49(32-40)47-19-8-9-20-52(47)57-53;1-2-11-37(12-3-1)52-53-48(32-49(54-52)36-27-23-34(24-28-36)39-18-10-19-46-45-17-8-9-20-50(45)55-51(39)46)35-25-21-33(22-26-35)38-29-30-44-42-15-5-4-13-40(42)41-14-6-7-16-43(41)47(44)31-38;1-2-11-37(12-3-1)52-53-47(32-48(54-52)36-27-23-34(24-28-36)39-18-10-20-50-51(39)45-17-8-9-19-49(45)55-50)35-25-21-33(22-26-35)38-29-30-44-42-15-5-4-13-40(42)41-14-6-7-16-43(41)46(44)31-38/h1-34H;2*1-32H
• InChIKey: HKBDGRGQRPDWMM-UHFFFAOYSA-N
• XLogP: 44.43
• TPSA: 77.34 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2176.76
LogP ≤ 5	44.43
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 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine?

The IUPAC name of 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine (CID 158502454) is 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine.

What is the SMILES notation for 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine?

The canonical SMILES for 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)cc3)nc(-c3cccc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc(-c3ccc(-c4cccc5c4sc4ccccc45)cc3)n2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)n2)cc1.

What is the InChIKey of 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine?

The InChIKey is HKBDGRGQRPDWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N2S.2C52H32N2S/c1-2-11-38(12-3-1)50-34-51(56-54(55-50)43-15-10-14-41(31-43)48-33-42-13-4-5-16-44(42)45-17-6-7-18-46(45)48)39-27-25-36(26-28-39)35-21-23-37(24-22-35)40-29-30-53-49(32-40)47-19-8-9-20-52(47)57-53;1-2-11-37(12-3-1)52-53-48(32-49(54-52)36-27-23-34(24-28-36)39-18-10-19-46-45-17-8-9-20-50(45)55-51(39)46)35-25-21-33(22-26-35)38-29-30-44-42-15-5-4-13-40(42)41-14-6-7-16-43(41)47(44)31-38;1-2-11-37(12-3-1)52-53-47(32-48(54-52)36-27-23-34(24-28-36)39-18-10-20-50-51(39)45-17-8-9-19-49(45)55-50)35-25-21-33(22-26-35)38-29-30-44-42-15-5-4-13-40(42)41-14-6-7-16-43(41)46(44)31-38/h1-34H;2*1-32H.

What are the key properties of 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine?

4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine has a molecular weight of 2176.76 g/mol, XLogP of 44.43, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-2-(3-phenanthren-9-ylphenyl)-6-phenylpyrimidine;4-(4-dibenzothiophen-1-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine;4-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-6-(4-triphenylen-2-ylphenyl)pyrimidine is sourced from PubChem (CID 158502454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).