8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole

C44H26N4O — CID 170122475

About 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole

8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole (PubChem CID 170122475) has the molecular formula C44H26N4O and a molecular weight of 626.72 g/mol. Its IUPAC name is 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole.

Molecular Properties

• Compound Name: 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole
• PubChem CID: 170122475
• Molecular Formula: C44H26N4O
• Molecular Weight: 626.72 g/mol
• Exact Mass: 626.21
• IUPAC Name: 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c3ccc3c4ccc4c3ccc3oc(-c5ccccc5)nc34)n2)cc1
• InChI: InChI=1S/C44H26N4O/c1-3-11-28(12-4-1)41-46-42(31-19-18-27-10-7-8-15-30(27)26-31)48-43(47-41)38-17-9-16-32-33-22-23-37-35(34(33)20-21-36(32)38)24-25-39-40(37)45-44(49-39)29-13-5-2-6-14-29/h1-26H
• InChIKey: SJSZYBIUDFYGRL-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 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole?

The IUPAC name of 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole (CID 170122475) is 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole.

What is the SMILES notation for 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole?

The canonical SMILES for 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cccc4c3ccc3c4ccc4c3ccc3oc(-c5ccccc5)nc34)n2)cc1.

What is the InChIKey of 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole?

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

What are the key properties of 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole?

8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][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 8-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenanthro[2,1-e][1,3]benzoxazole is sourced from PubChem (CID 170122475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).