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

C51H31N3O — CID 158287309

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

6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 158287309) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 158287309
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5c(c4)nc(-c4cc6ccccc6c6ccccc46)c4c6ccccc6oc54)n3)cc2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-13-32(14-4-1)33-23-25-35(26-24-33)51-53-44(34-15-5-2-6-16-34)31-45(54-51)37-27-28-41-46(30-37)52-49(48-42-21-11-12-22-47(42)55-50(41)48)43-29-36-17-7-8-18-38(36)39-19-9-10-20-40(39)43/h1-31H
• InChIKey: HXGXFGVRUWIIQF-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-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline (CID 158287309) is 6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline.

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

The canonical SMILES for 6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccc5c(c4)nc(-c4cc6ccccc6c6ccccc46)c4c6ccccc6oc54)n3)cc2)cc1.

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

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

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

6-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-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-phenanthren-9-yl-3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 158287309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).