9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole

C44H26N4O — CID 139312741

About 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole

9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole (PubChem CID 139312741) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 139312741
• Molecular Formula: C44H26N4O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2nc3ccc4ccc5cc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)ccc5c4c3o2)cc1
• InChI: InChI=1S/C44H26N4O/c1-2-10-30(11-3-1)44-45-38-23-21-29-16-17-33-26-36(20-22-37(33)39(29)40(38)49-44)43-47-41(34-18-14-27-8-4-6-12-31(27)24-34)46-42(48-43)35-19-15-28-9-5-7-13-32(28)25-35/h1-26H
• InChIKey: HIRKCNNSAXFETO-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.72
LogP ≤ 5	11.29
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 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole (CID 139312741) is 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2nc3ccc4ccc5cc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)ccc5c4c3o2)cc1.

What is the InChIKey of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

The InChIKey is HIRKCNNSAXFETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O/c1-2-10-30(11-3-1)44-45-38-23-21-29-16-17-33-26-36(20-22-37(33)39(29)40(38)49-44)43-47-41(34-18-14-27-8-4-6-12-31(27)24-34)46-42(48-43)35-19-15-28-9-5-7-13-32(28)25-35/h1-26H.

What are the key properties of 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole?

9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 626.72 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 139312741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).