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

C54H34N4 — CID 169297272

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

4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile (PubChem CID 169297272) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
• PubChem CID: 169297272
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccccc6)ccc5-c5ccc6ccccc6c5)n4)ccc3c2)cc1
• InChI: InChI=1S/C54H34N4/c55-35-36-15-17-41(18-16-36)44-24-25-46-33-49(28-26-45(46)31-44)53-56-52(42-22-19-40(20-23-42)37-9-3-1-4-10-37)57-54(58-53)51-34-47(38-11-5-2-6-12-38)29-30-50(51)48-27-21-39-13-7-8-14-43(39)32-48/h1-34H
• InChIKey: ASJRMNXWGAEPTM-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile (CID 169297272) is 4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile.

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

The canonical SMILES for 4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile is N#Cc1ccc(-c2ccc3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cc(-c6ccccc6)ccc5-c5ccc6ccccc6c5)n4)ccc3c2)cc1.

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

The InChIKey is ASJRMNXWGAEPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c55-35-36-15-17-41(18-16-36)44-24-25-46-33-49(28-26-45(46)31-44)53-56-52(42-22-19-40(20-23-42)37-9-3-1-4-10-37)57-54(58-53)51-34-47(38-11-5-2-6-12-38)29-30-50(51)48-27-21-39-13-7-8-14-43(39)32-48/h1-34H.

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

4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile has a molecular weight of 738.89 g/mol, XLogP of 13.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(2-naphthalen-2-yl-5-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 169297272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).