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

C50H32N4 — CID 169297144

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

3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 169297144) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 169297144
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4cccc(-c5ccccc5)c4-c4ccc5ccccc5c4)cc3)n2)c1
• InChI: InChI=1S/C50H32N4/c51-33-34-11-9-18-44(31-34)50-53-48(40-26-21-37(22-27-40)35-12-3-1-4-13-35)52-49(54-50)41-28-24-39(25-29-41)46-20-10-19-45(38-15-5-2-6-16-38)47(46)43-30-23-36-14-7-8-17-42(36)32-43/h1-32H
• InChIKey: ZUKVSUNCJKNKAO-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.83
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 169297144) is 3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4cccc(-c5ccccc5)c4-c4ccc5ccccc5c4)cc3)n2)c1.

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

The InChIKey is ZUKVSUNCJKNKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4/c51-33-34-11-9-18-44(31-34)50-53-48(40-26-21-37(22-27-40)35-12-3-1-4-13-35)52-49(54-50)41-28-24-39(25-29-41)46-20-10-19-45(38-15-5-2-6-16-38)47(46)43-30-23-36-14-7-8-17-42(36)32-43/h1-32H.

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

3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 688.83 g/mol, XLogP of 12.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(2-naphthalen-2-yl-3-phenylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 169297144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).