7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole

C52H30N2O — CID 137458524

About 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole

7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole (PubChem CID 137458524) has the molecular formula C52H30N2O and a molecular weight of 698.83 g/mol. Its IUPAC name is 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole
• PubChem CID: 137458524
• Molecular Formula: C52H30N2O
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.24
• IUPAC Name: 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole
• SMILES: c1cc(-c2cccc3c4cc(-c5ccc6c7cc(-c8ccc9cnccc9c8)ccc7c7ccccc7c6c5)ccc4c4ccccc4c23)c2ocnc2c1
• InChI: InChI=1S/C52H30N2O/c1-2-9-39-37(7-1)40-20-17-32(31-15-16-36-29-53-24-23-35(36)25-31)26-48(40)42-22-19-33(27-47(39)42)34-18-21-41-38-8-3-4-10-43(38)51-44(11-5-12-45(51)49(41)28-34)46-13-6-14-50-52(46)55-30-54-50/h1-30H
• InChIKey: JURTVBVHZOSTMI-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole?

The IUPAC name of 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole (CID 137458524) is 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole.

What is the SMILES notation for 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole?

The canonical SMILES for 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole is c1cc(-c2cccc3c4cc(-c5ccc6c7cc(-c8ccc9cnccc9c8)ccc7c7ccccc7c6c5)ccc4c4ccccc4c23)c2ocnc2c1.

What is the InChIKey of 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole?

The InChIKey is JURTVBVHZOSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N2O/c1-2-9-39-37(7-1)40-20-17-32(31-15-16-36-29-53-24-23-35(36)25-31)26-48(40)42-22-19-33(27-47(39)42)34-18-21-41-38-8-3-4-10-43(38)51-44(11-5-12-45(51)49(41)28-34)46-13-6-14-50-52(46)55-30-54-50/h1-30H.

What are the key properties of 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole?

7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole has a molecular weight of 698.83 g/mol, XLogP of 14.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[6-(6-isoquinolin-6-yltriphenylen-2-yl)triphenylen-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 137458524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).