2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine

C58H36N6 — CID 89177922

About 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine

2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 89177922) has the molecular formula C58H36N6 and a molecular weight of 816.97 g/mol. Its IUPAC name is 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 89177922
• Molecular Formula: C58H36N6
• Molecular Weight: 816.97 g/mol
• Exact Mass: 816.30
• IUPAC Name: 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4cc5c(cc34)c(-c3ccccc3)cc3ccccc35)n2)cc1
• InChI: InChI=1S/C58H36N6/c1-6-20-37(21-7-1)46-34-42-30-16-17-31-43(42)47-35-49-50(36-48(46)47)52(58-63-55(40-26-12-4-13-27-40)60-56(64-58)41-28-14-5-15-29-41)45-33-19-18-32-44(45)51(49)57-61-53(38-22-8-2-9-23-38)59-54(62-57)39-24-10-3-11-25-39/h1-36H
• InChIKey: HYHDCLVRKTWSOP-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.97
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine (CID 89177922) is 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3c4ccccc4c(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c4cc5c(cc34)c(-c3ccccc3)cc3ccccc35)n2)cc1.

What is the InChIKey of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is HYHDCLVRKTWSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N6/c1-6-20-37(21-7-1)46-34-42-30-16-17-31-43(42)47-35-49-50(36-48(46)47)52(58-63-55(40-26-12-4-13-27-40)60-56(64-58)41-28-14-5-15-29-41)45-33-19-18-32-44(45)51(49)57-61-53(38-22-8-2-9-23-38)59-54(62-57)39-24-10-3-11-25-39/h1-36H.

What are the key properties of 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine?

2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 816.97 g/mol, XLogP of 14.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylbenzo[a]tetracen-13-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 89177922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).