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

C56H36N4 — CID 148918701

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

6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine (PubChem CID 148918701) has the molecular formula C56H36N4 and a molecular weight of 764.93 g/mol. Its IUPAC name is 6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine.

Molecular Properties

• Compound Name: 6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine
• PubChem CID: 148918701
• Molecular Formula: C56H36N4
• Molecular Weight: 764.93 g/mol
• Exact Mass: 764.29
• IUPAC Name: 6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6cccc(-c7nc8ccccc8c8cc9ccccc9cc78)c6)cc5)c4)n3)cc2)cc1
• InChI: InChI=1S/C56H36N4/c1-3-13-37(14-4-1)38-29-31-42(32-30-38)55-58-54(41-15-5-2-6-16-41)59-56(60-55)48-22-12-20-44(34-48)40-27-25-39(26-28-40)43-19-11-21-47(33-43)53-51-36-46-18-8-7-17-45(46)35-50(51)49-23-9-10-24-52(49)57-53/h1-36H
• InChIKey: PKBVRBVRDGMRPK-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine (CID 148918701) is 6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine.

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

The canonical SMILES for 6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5ccc(-c6cccc(-c7nc8ccccc8c8cc9ccccc9cc78)c6)cc5)c4)n3)cc2)cc1.

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

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

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

6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]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 6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine is sourced from PubChem (CID 148918701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).