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

C52H32N4O — CID 168774553

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

2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774553) has the molecular formula C52H32N4O and a molecular weight of 728.86 g/mol. Its IUPAC name is 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774553
• Molecular Formula: C52H32N4O
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.26
• IUPAC Name: 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c34)n2)cc1
• InChI: InChI=1S/C52H32N4O/c53-33-40-19-10-11-20-44(40)36-23-25-38(26-24-36)51-54-50(37-17-8-3-9-18-37)55-52(56-51)39-27-28-46-48(32-39)57-47-22-12-21-45(49(46)47)43-30-41(34-13-4-1-5-14-34)29-42(31-43)35-15-6-2-7-16-35/h1-32H
• InChIKey: RRVITIBLNIOBPY-UHFFFAOYSA-N
• XLogP: 13.31
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774553) is 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1ccccc1-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3cccc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)c34)n2)cc1.

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

The InChIKey is RRVITIBLNIOBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4O/c53-33-40-19-10-11-20-44(40)36-23-25-38(26-24-36)51-54-50(37-17-8-3-9-18-37)55-52(56-51)39-27-28-46-48(32-39)57-47-22-12-21-45(49(46)47)43-30-41(34-13-4-1-5-14-34)29-42(31-43)35-15-6-2-7-16-35/h1-32H.

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

2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 728.86 g/mol, XLogP of 13.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[9-(3,5-diphenylphenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).