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

C62H40N4 — CID 155792797

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

6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine (PubChem CID 155792797) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine
• PubChem CID: 155792797
• Molecular Formula: C62H40N4
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.33
• IUPAC Name: 6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cccc(-c6ccc(-c7nc8ccccc8c8cc9ccccc9cc78)cc6)c5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C62H40N4/c1-3-12-41(13-4-1)43-24-32-48(33-25-43)60-64-61(49-34-26-44(27-35-49)42-14-5-2-6-15-42)66-62(65-60)50-36-28-46(29-37-50)52-19-11-18-51(38-52)45-22-30-47(31-23-45)59-57-40-54-17-8-7-16-53(54)39-56(57)55-20-9-10-21-58(55)63-59/h1-40H
• InChIKey: XAAOJNBWVMLIJH-UHFFFAOYSA-N
• XLogP: 16.06
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	16.06
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-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine?

The IUPAC name of 6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine (CID 155792797) is 6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine.

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

The canonical SMILES for 6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cccc(-c6ccc(-c7nc8ccccc8c8cc9ccccc9cc78)cc6)c5)cc4)n3)cc2)cc1.

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

The InChIKey is XAAOJNBWVMLIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4/c1-3-12-41(13-4-1)43-24-32-48(33-25-43)60-64-61(49-34-26-44(27-35-49)42-14-5-2-6-15-42)66-62(65-60)50-36-28-46(29-37-50)52-19-11-18-51(38-52)45-22-30-47(31-23-45)59-57-40-54-17-8-7-16-53(54)39-56(57)55-20-9-10-21-58(55)63-59/h1-40H.

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

6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine has a molecular weight of 841.03 g/mol, XLogP of 16.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine is sourced from PubChem (CID 155792797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).