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

C51H32N4O — CID 166031504

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

4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 166031504) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 166031504
• Molecular Formula: C51H32N4O
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.26
• IUPAC Name: 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)nc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C51H32N4O/c52-33-34-22-24-36(25-23-34)48-53-49(55-50(54-48)41-27-26-35-12-7-8-13-37(35)30-41)40-15-11-14-38(31-40)39-28-29-45-47(32-39)56-46-21-10-9-20-44(46)51(45,42-16-3-1-4-17-42)43-18-5-2-6-19-43/h1-32H
• InChIKey: PTJQCKAWEPNIPQ-UHFFFAOYSA-N
• XLogP: 12.05
• TPSA: 71.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile (CID 166031504) is 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile is N#Cc1ccc(-c2nc(-c3cccc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)c3)nc(-c3ccc4ccccc4c3)n2)cc1.

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

The InChIKey is PTJQCKAWEPNIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c52-33-34-22-24-36(25-23-34)48-53-49(55-50(54-48)41-27-26-35-12-7-8-13-37(35)30-41)40-15-11-14-38(31-40)39-28-29-45-47(32-39)56-46-21-10-9-20-44(46)51(45,42-16-3-1-4-17-42)43-18-5-2-6-19-43/h1-32H.

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

4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 716.84 g/mol, XLogP of 12.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 166031504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).