5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine

C56H36N4 — CID 147439693

About 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine

5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine (PubChem CID 147439693) has the molecular formula C56H36N4 and a molecular weight of 764.93 g/mol. Its IUPAC name is 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine.

Molecular Properties

• Compound Name: 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
• PubChem CID: 147439693
• Molecular Formula: C56H36N4
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.29
• IUPAC Name: 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8c8ccc9ccccc9c78)cc6)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C56H36N4/c1-3-11-37(12-4-1)38-25-31-46(32-26-38)55-58-54(45-14-5-2-6-15-45)59-56(60-55)47-33-27-42(28-34-47)40-21-19-39(20-22-40)41-23-29-44(30-24-41)53-52-48-16-8-7-13-43(48)35-36-50(52)49-17-9-10-18-51(49)57-53/h1-36H
• InChIKey: DVZFRQOEPDYOKS-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.93
LogP ≤ 5	14.40
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 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine?

The IUPAC name of 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine (CID 147439693) is 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine.

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

The canonical SMILES for 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6ccc(-c7nc8ccccc8c8ccc9ccccc9c78)cc6)cc5)cc4)n3)cc2)cc1.

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

The InChIKey is DVZFRQOEPDYOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4/c1-3-11-37(12-4-1)38-25-31-46(32-26-38)55-58-54(45-14-5-2-6-15-45)59-56(60-55)47-33-27-42(28-34-47)40-21-19-39(20-22-40)41-23-29-44(30-24-41)53-52-48-16-8-7-13-43(48)35-36-50(52)49-17-9-10-18-51(49)57-53/h1-36H.

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

5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine has a molecular weight of 764.93 g/mol, XLogP of 14.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine is sourced from PubChem (CID 147439693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).