6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline

C51H31N3O — CID 147731152

About 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline (PubChem CID 147731152) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 147731152
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2cc(-c3cccc(-c4nc5cccc(-c6cc7ccccc7c7ccccc67)c5c5oc6ccccc6c45)c3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-15-32(16-4-1)44-31-45(54-51(53-44)33-17-5-2-6-18-33)35-20-13-21-36(29-35)49-48-41-25-11-12-28-46(41)55-50(48)47-40(26-14-27-43(47)52-49)42-30-34-19-7-8-22-37(34)38-23-9-10-24-39(38)42/h1-31H
• InChIKey: GYLIIRLMCWUMQK-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	13.57
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 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline (CID 147731152) is 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline.

What is the SMILES notation for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline?

The canonical SMILES for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2cc(-c3cccc(-c4nc5cccc(-c6cc7ccccc7c7ccccc67)c5c5oc6ccccc6c45)c3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline?

The InChIKey is GYLIIRLMCWUMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-15-32(16-4-1)44-31-45(54-51(53-44)33-17-5-2-6-18-33)35-20-13-21-36(29-35)49-48-41-25-11-12-28-46(41)55-50(48)47-40(26-14-27-43(47)52-49)42-30-34-19-7-8-22-37(34)38-23-9-10-24-39(38)42/h1-31H.

What are the key properties of 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline?

6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-1-phenanthren-9-yl-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 147731152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).