4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

C52H30N2OS — CID 170091347

About 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170091347) has the molecular formula C52H30N2OS and a molecular weight of 730.89 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 170091347
• Molecular Formula: C52H30N2OS
• Molecular Weight: 730.89 g/mol
• Exact Mass: 730.21
• IUPAC Name: 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cccc5oc6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)ccc6c45)nc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C52H30N2OS/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)49-51-50(42-17-8-9-20-47(42)56-51)54-52(53-49)43-18-10-19-45-48(43)41-28-26-35(30-46(41)55-45)34-25-27-40-38-15-5-4-13-36(38)37-14-6-7-16-39(37)44(40)29-34/h1-30H
• InChIKey: CBAXDJJVDRNNKW-UHFFFAOYSA-N
• XLogP: 14.87
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.89
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 170091347) is 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc5oc6cc(-c7ccc8c9ccccc9c9ccccc9c8c7)ccc6c45)nc4c3sc3ccccc34)cc2)cc1.

What is the InChIKey of 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is CBAXDJJVDRNNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2OS/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)49-51-50(42-17-8-9-20-47(42)56-51)54-52(53-49)43-18-10-19-45-48(43)41-28-26-35(30-46(41)55-45)34-25-27-40-38-15-5-4-13-36(38)37-14-6-7-16-39(37)44(40)29-34/h1-30H.

What are the key properties of 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine?

4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 730.89 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenylphenyl)-2-(7-triphenylen-2-yldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170091347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).