4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline

C49H29N3O — CID 159819901

About 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline

4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline (PubChem CID 159819901) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 159819901
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3nc(-c3ccc5c6ccccc6c6ccccc6c5c3)c3c5ccccc5oc43)n2)cc1
• InChI: InChI=1S/C49H29N3O/c1-3-14-30(15-4-1)42-29-43(31-16-5-2-6-17-31)51-49(50-42)40-24-13-23-39-47(40)52-46(45-38-22-11-12-25-44(38)53-48(39)45)32-26-27-37-35-20-8-7-18-33(35)34-19-9-10-21-36(34)41(37)28-32/h1-29H
• InChIKey: XSUVQNPZPYBFEZ-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	13.05
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-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline (CID 159819901) is 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline.

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

The canonical SMILES for 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3nc(-c3ccc5c6ccccc6c6ccccc6c5c3)c3c5ccccc5oc43)n2)cc1.

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

The InChIKey is XSUVQNPZPYBFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-3-14-30(15-4-1)42-29-43(31-16-5-2-6-17-31)51-49(50-42)40-24-13-23-39-47(40)52-46(45-38-22-11-12-25-44(38)53-48(39)45)32-26-27-37-35-20-8-7-18-33(35)34-19-9-10-21-36(34)41(37)28-32/h1-29H.

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

4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,6-diphenylpyrimidin-2-yl)-6-triphenylen-2-yl-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 159819901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).