4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline

C51H33N3O — CID 163663580

About 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline

4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 163663580) has the molecular formula C51H33N3O and a molecular weight of 703.85 g/mol. Its IUPAC name is 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

• Compound Name: 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline
• PubChem CID: 163663580
• Molecular Formula: C51H33N3O
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.26
• IUPAC Name: 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline
• SMILES: c1cc(-c2cncc3ccccc23)cc(C2CC(c3cc4ccccc4c4ccccc34)=NC(c3ccc(-c4cccc5c4oc4ccccc45)cc3)=N2)c1
• InChI: InChI=1S/C51H33N3O/c1-3-15-38-35(11-1)28-45(42-18-6-5-17-41(38)42)48-29-47(36-14-9-13-34(27-36)46-31-52-30-37-12-2-4-16-39(37)46)53-51(54-48)33-25-23-32(24-26-33)40-20-10-21-44-43-19-7-8-22-49(43)55-50(40)44/h1-28,30-31,47H,29H2
• InChIKey: IWLJUHSURIEGDO-UHFFFAOYSA-N
• XLogP: 13.16
• TPSA: 50.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	13.16
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-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline?

The IUPAC name of 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline (CID 163663580) is 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline.

What is the SMILES notation for 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline?

The canonical SMILES for 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline is c1cc(-c2cncc3ccccc23)cc(C2CC(c3cc4ccccc4c4ccccc34)=NC(c3ccc(-c4cccc5c4oc4ccccc45)cc3)=N2)c1.

What is the InChIKey of 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline?

The InChIKey is IWLJUHSURIEGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3O/c1-3-15-38-35(11-1)28-45(42-18-6-5-17-41(38)42)48-29-47(36-14-9-13-34(27-36)46-31-52-30-37-12-2-4-16-39(37)46)53-51(54-48)33-25-23-32(24-26-33)40-20-10-21-44-43-19-7-8-22-49(43)55-50(40)44/h1-28,30-31,47H,29H2.

What are the key properties of 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline?

4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 703.85 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-(4-dibenzofuran-4-ylphenyl)-6-phenanthren-9-yl-4,5-dihydropyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 163663580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).