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

C57H35N3O — CID 159384571

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

1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 159384571) has the molecular formula C57H35N3O and a molecular weight of 777.93 g/mol. Its IUPAC name is 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 159384571
• Molecular Formula: C57H35N3O
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.28
• IUPAC Name: 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6cccc(-c7cc8ccccc8c8ccccc78)c6c6oc7ccccc7c56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C57H35N3O/c1-3-14-36(15-4-1)37-26-28-39(29-27-37)51-35-50(38-16-5-2-6-17-38)59-57(60-51)41-32-30-40(31-33-41)55-54-47-22-11-12-25-52(47)61-56(54)53-46(23-13-24-49(53)58-55)48-34-42-18-7-8-19-43(42)44-20-9-10-21-45(44)48/h1-35H
• InChIKey: QARRTTKHLNYATG-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	15.23
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 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline (CID 159384571) is 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline.

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

The canonical SMILES for 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(-c5nc6cccc(-c7cc8ccccc8c8ccccc78)c6c6oc7ccccc7c56)cc4)n3)cc2)cc1.

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

The InChIKey is QARRTTKHLNYATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N3O/c1-3-14-36(15-4-1)37-26-28-39(29-27-37)51-35-50(38-16-5-2-6-17-38)59-57(60-51)41-32-30-40(31-33-41)55-54-47-22-11-12-25-52(47)61-56(54)53-46(23-13-24-49(53)58-55)48-34-42-18-7-8-19-43(42)44-20-9-10-21-45(44)48/h1-35H.

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

1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline has a molecular weight of 777.93 g/mol, XLogP of 15.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenanthren-9-yl-6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 159384571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).