6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine

C64H40N4 — CID 155249489

About 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine

6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine (PubChem CID 155249489) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine.

Molecular Properties

• Compound Name: 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine
• PubChem CID: 155249489
• Molecular Formula: C64H40N4
• Molecular Weight: 865.05 g/mol
• Exact Mass: 864.33
• IUPAC Name: 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6c5nc(-c5ccc(-c7cc8ccccc8c8ccccc78)cc5)c5ccc7ccccc7c56)cc4)n3)cc2)cc1
• InChI: InChI=1S/C64H40N4/c1-3-14-41(15-4-1)42-26-34-48(35-27-42)63-66-62(47-17-5-2-6-18-47)67-64(68-63)49-36-30-44(31-37-49)53-24-13-25-56-59-52-21-10-7-16-43(52)38-39-57(59)60(65-61(53)56)46-32-28-45(29-33-46)58-40-50-19-8-9-20-51(50)54-22-11-12-23-55(54)58/h1-40H
• InChIKey: FOFHSYMNGJSUIT-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.05
LogP ≤ 5	16.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine?

The IUPAC name of 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine (CID 155249489) is 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine.

What is the SMILES notation for 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine?

The canonical SMILES for 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5cccc6c5nc(-c5ccc(-c7cc8ccccc8c8ccccc78)cc5)c5ccc7ccccc7c56)cc4)n3)cc2)cc1.

What is the InChIKey of 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine?

The InChIKey is FOFHSYMNGJSUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-3-14-41(15-4-1)42-26-34-48(35-27-42)63-66-62(47-17-5-2-6-18-47)67-64(68-63)49-36-30-44(31-37-49)53-24-13-25-56-59-52-21-10-7-16-43(52)38-39-57(59)60(65-61(53)56)46-32-28-45(29-33-46)58-40-50-19-8-9-20-51(50)54-22-11-12-23-55(54)58/h1-40H.

What are the key properties of 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine?

6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine has a molecular weight of 865.05 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-phenanthren-9-ylphenyl)-4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 155249489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).