2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole

C40H24N4O — CID 171459984

About 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole

2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole (PubChem CID 171459984) has the molecular formula C40H24N4O and a molecular weight of 576.66 g/mol. Its IUPAC name is 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 171459984
• Molecular Formula: C40H24N4O
• Molecular Weight: 576.66 g/mol
• Exact Mass: 576.20
• IUPAC Name: 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole
• SMILES: c1ccc(-c2cnc(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4nc5ccccc5o4)c3)c3ccccc23)cc1
• InChI: InChI=1S/C40H24N4O/c1-2-9-25(10-3-1)34-24-43-37(33-13-5-4-12-32(33)34)29-20-28(21-30(22-29)40-44-35-14-6-7-15-36(35)45-40)31-19-27-17-16-26-11-8-18-41-38(26)39(27)42-23-31/h1-24H
• InChIKey: OHVCAFFXXFLVPD-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.66
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole (CID 171459984) is 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2cnc(-c3cc(-c4cnc5c(ccc6cccnc65)c4)cc(-c4nc5ccccc5o4)c3)c3ccccc23)cc1.

What is the InChIKey of 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole?

The InChIKey is OHVCAFFXXFLVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4O/c1-2-9-25(10-3-1)34-24-43-37(33-13-5-4-12-32(33)34)29-20-28(21-30(22-29)40-44-35-14-6-7-15-36(35)45-40)31-19-27-17-16-26-11-8-18-41-38(26)39(27)42-23-31/h1-24H.

What are the key properties of 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole?

2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole has a molecular weight of 576.66 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,10-phenanthrolin-3-yl)-5-(4-phenylisoquinolin-1-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 171459984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).