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

C58H36N4O — CID 168774860

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

3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774860) has the molecular formula C58H36N4O and a molecular weight of 804.95 g/mol. Its IUPAC name is 3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774860
• Molecular Formula: C58H36N4O
• Molecular Weight: 804.95 g/mol
• Exact Mass: 804.29
• IUPAC Name: 3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6-c6ccccc6)c45)n3)c2)c1
• InChI: InChI=1S/C58H36N4O/c59-37-38-13-9-18-43(33-38)45-20-11-22-47(35-45)57-60-56(46-21-10-19-44(34-46)41-29-27-40(28-30-41)39-14-3-1-4-15-39)61-58(62-57)48-31-32-52-54(36-48)63-53-26-12-25-51(55(52)53)50-24-8-7-23-49(50)42-16-5-2-6-17-42/h1-36H
• InChIKey: DXVOZMDYQDBINR-UHFFFAOYSA-N
• XLogP: 14.98
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.95
LogP ≤ 5	14.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774860) is 3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4cccc(-c5ccc(-c6ccccc6)cc5)c4)nc(-c4ccc5c(c4)oc4cccc(-c6ccccc6-c6ccccc6)c45)n3)c2)c1.

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

The InChIKey is DXVOZMDYQDBINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N4O/c59-37-38-13-9-18-43(33-38)45-20-11-22-47(35-45)57-60-56(46-21-10-19-44(34-46)41-29-27-40(28-30-41)39-14-3-1-4-15-39)61-58(62-57)48-31-32-52-54(36-48)63-53-26-12-25-51(55(52)53)50-24-8-7-23-49(50)42-16-5-2-6-17-42/h1-36H.

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

3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 804.95 g/mol, XLogP of 14.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[3-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).