2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole

C58H36N4O — CID 163462812

About 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole

2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole (PubChem CID 163462812) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole.

Molecular Properties

• Compound Name: 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole
• PubChem CID: 163462812
• Molecular Formula: C58H36N4O
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.29
• IUPAC Name: 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c7ccccc7c7nc(-c8ccccc8)oc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C58H36N4O/c1-4-14-37(15-5-1)38-24-28-41(29-25-38)55-60-56(62-57(61-55)51-35-34-45(40-16-6-2-7-17-40)46-20-10-11-22-48(46)51)42-30-26-39(27-31-42)44-32-33-49-47-21-12-13-23-50(47)53-54(52(49)36-44)63-58(59-53)43-18-8-3-9-19-43/h1-36H
• InChIKey: BQAWLVSDBPBBHB-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	15.14
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-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole?

The IUPAC name of 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole (CID 163462812) is 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole.

What is the SMILES notation for 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole?

The canonical SMILES for 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c7ccccc7c7nc(-c8ccccc8)oc7c6c5)cc4)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1.

What is the InChIKey of 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole?

The InChIKey is BQAWLVSDBPBBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c1-4-14-37(15-5-1)38-24-28-41(29-25-38)55-60-56(62-57(61-55)51-35-34-45(40-16-6-2-7-17-40)46-20-10-11-22-48(46)51)42-30-26-39(27-31-42)44-32-33-49-47-21-12-13-23-50(47)53-54(52(49)36-44)63-58(59-53)43-18-8-3-9-19-43/h1-36H.

What are the key properties of 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole?

2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole has a molecular weight of 804.95 g/mol, XLogP of 15.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-10-[4-[4-(4-phenylnaphthalen-1-yl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 163462812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).