2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine

C61H37N3O — CID 164834896

About 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine

2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 164834896) has the molecular formula C61H37N3O and a molecular weight of 827.99 g/mol. Its IUPAC name is 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 164834896
• Molecular Formula: C61H37N3O
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.29
• IUPAC Name: 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6c(oc7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c76)c6ccccc56)cc4)cc3)n2)cc1
• InChI: InChI=1S/C61H37N3O/c1-3-14-41(15-4-1)59-62-60(42-16-5-2-6-17-42)64-61(63-59)43-32-28-39(29-33-43)38-26-30-40(31-27-38)53-37-55-57-45(24-13-25-56(57)65-58(55)52-23-12-11-22-50(52)53)44-34-35-51-48-20-8-7-18-46(48)47-19-9-10-21-49(47)54(51)36-44/h1-37H
• InChIKey: BBGSOOANVTUWBI-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	16.39
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 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine (CID 164834896) is 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5cc6c(oc7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c76)c6ccccc56)cc4)cc3)n2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is BBGSOOANVTUWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O/c1-3-14-41(15-4-1)59-62-60(42-16-5-2-6-17-42)64-61(63-59)43-32-28-39(29-33-43)38-26-30-40(31-27-38)53-37-55-57-45(24-13-25-56(57)65-58(55)52-23-12-11-22-50(52)53)44-34-35-51-48-20-8-7-18-46(48)47-19-9-10-21-49(47)54(51)36-44/h1-37H.

What are the key properties of 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 827.99 g/mol, XLogP of 16.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[4-[4-(7-triphenylen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 164834896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).