6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole

C39H23N5O — CID 171459708

About 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole

6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole (PubChem CID 171459708) has the molecular formula C39H23N5O and a molecular weight of 577.65 g/mol. Its IUPAC name is 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole
• PubChem CID: 171459708
• Molecular Formula: C39H23N5O
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.19
• IUPAC Name: 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole
• SMILES: c1ccc(-c2nc3ccc(-c4cc(-c5cnc6c(ccc7cccnc76)c5)ccc4-c4ccc5ccnnc5c4)cc3o2)cc1
• InChI: InChI=1S/C39H23N5O/c1-2-5-26(6-3-1)39-43-34-15-13-29(22-36(34)45-39)33-20-27(12-14-32(33)28-10-8-24-16-18-42-44-35(24)21-28)31-19-30-11-9-25-7-4-17-40-37(25)38(30)41-23-31/h1-23H
• InChIKey: CAJKEUPIECEXOL-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

The IUPAC name of 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole (CID 171459708) is 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole.

What is the SMILES notation for 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

The canonical SMILES for 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole is c1ccc(-c2nc3ccc(-c4cc(-c5cnc6c(ccc7cccnc76)c5)ccc4-c4ccc5ccnnc5c4)cc3o2)cc1.

What is the InChIKey of 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

The InChIKey is CAJKEUPIECEXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5O/c1-2-5-26(6-3-1)39-43-34-15-13-29(22-36(34)45-39)33-20-27(12-14-32(33)28-10-8-24-16-18-42-44-35(24)21-28)31-19-30-11-9-25-7-4-17-40-37(25)38(30)41-23-31/h1-23H.

What are the key properties of 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole?

6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole has a molecular weight of 577.65 g/mol, XLogP of 9.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-cinnolin-7-yl-5-(1,10-phenanthrolin-3-yl)phenyl]-2-phenyl-1,3-benzoxazole is sourced from PubChem (CID 171459708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).