2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C58H34N4O — CID 168774689

About 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774689) has the molecular formula C58H34N4O and a molecular weight of 802.94 g/mol. Its IUPAC name is 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774689
• Molecular Formula: C58H34N4O
• Molecular Weight: 802.94 g/mol
• Exact Mass: 802.27
• IUPAC Name: 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6ccccc6)cc5)c34)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C58H34N4O/c59-35-43-13-4-5-14-44(43)38-25-27-40(28-26-38)56-60-57(41-29-31-50-48-17-7-6-15-46(48)47-16-8-9-18-49(47)52(50)33-41)62-58(61-56)42-30-32-51-54(34-42)63-53-20-10-19-45(55(51)53)39-23-21-37(22-24-39)36-11-2-1-3-12-36/h1-34H
• InChIKey: UNMKOJZQAYKUMT-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.94
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774689) is 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc(-c3ccc4c(c3)oc3cccc(-c5ccc(-c6ccccc6)cc5)c34)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is UNMKOJZQAYKUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O/c59-35-43-13-4-5-14-44(43)38-25-27-40(28-26-38)56-60-57(41-29-31-50-48-17-7-6-15-46(48)47-16-8-9-18-49(47)52(50)33-41)62-58(61-56)42-30-32-51-54(34-42)63-53-20-10-19-45(55(51)53)39-23-21-37(22-24-39)36-11-2-1-3-12-36/h1-34H.

What are the key properties of 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 802.94 g/mol, XLogP of 15.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[9-(4-phenylphenyl)dibenzofuran-3-yl]-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).