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

C62H40N4 — CID 147493309

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

5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine (PubChem CID 147493309) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine.

Molecular Properties

• Compound Name: 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine
• PubChem CID: 147493309
• Molecular Formula: C62H40N4
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.33
• IUPAC Name: 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc(-c6ccc(-c7nc8cc9ccccc9cc8c8ccccc78)cc6)cc5)c4)n3)cc2)cc1
• InChI: InChI=1S/C62H40N4/c1-3-12-41(13-4-1)43-28-34-49(35-29-43)60-64-61(50-36-30-44(31-37-50)42-14-5-2-6-15-42)66-62(65-60)54-19-11-18-51(38-54)47-24-22-45(23-25-47)46-26-32-48(33-27-46)59-56-21-10-9-20-55(56)57-39-52-16-7-8-17-53(52)40-58(57)63-59/h1-40H
• InChIKey: FFYPQHRDPRSNPI-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 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine?

The IUPAC name of 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine (CID 147493309) is 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine.

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

The canonical SMILES for 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5ccc(-c6ccc(-c7nc8cc9ccccc9cc8c8ccccc78)cc6)cc5)c4)n3)cc2)cc1.

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

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

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

5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]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 5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine is sourced from PubChem (CID 147493309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).