2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole

C46H28N4O — CID 164747987

About 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole

2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole (PubChem CID 164747987) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

• Compound Name: 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole
• PubChem CID: 164747987
• Molecular Formula: C46H28N4O
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.23
• IUPAC Name: 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole
• SMILES: c1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc8nc(-c9ccccc9)oc8c7c6c5)n4)cc3c2)cc1
• InChI: InChI=1S/C46H28N4O/c1-4-10-29(11-5-1)35-21-16-30-17-22-36(27-38(30)26-35)44-48-43(33-12-6-2-7-13-33)49-45(50-44)37-23-19-31-18-20-32-24-25-40-42(41(32)39(31)28-37)51-46(47-40)34-14-8-3-9-15-34/h1-28H
• InChIKey: KCOWKQYDRVZIGE-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	11.81
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-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

The IUPAC name of 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole (CID 164747987) is 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole.

What is the SMILES notation for 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

The canonical SMILES for 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole is c1ccc(-c2ccc3ccc(-c4nc(-c5ccccc5)nc(-c5ccc6ccc7ccc8nc(-c9ccccc9)oc8c7c6c5)n4)cc3c2)cc1.

What is the InChIKey of 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

The InChIKey is KCOWKQYDRVZIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-4-10-29(11-5-1)35-21-16-30-17-22-36(27-38(30)26-35)44-48-43(33-12-6-2-7-13-33)49-45(50-44)37-23-19-31-18-20-32-24-25-40-42(41(32)39(31)28-37)51-46(47-40)34-14-8-3-9-15-34/h1-28H.

What are the key properties of 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole?

2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole has a molecular weight of 652.76 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-10-[4-phenyl-6-(7-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 164747987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).