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

C50H32N4 — CID 169297433

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

4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile (PubChem CID 169297433) has the molecular formula C50H32N4 and a molecular weight of 688.83 g/mol. Its IUPAC name is 4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile
• PubChem CID: 169297433
• Molecular Formula: C50H32N4
• Molecular Weight: 688.83 g/mol
• Exact Mass: 688.26
• IUPAC Name: 4-[6-[4-(2,5-diphenylphenyl)-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-c5ccccc5)n4)ccc3c2)cc1
• InChI: InChI=1S/C50H32N4/c51-33-34-16-18-38(19-17-34)41-24-25-43-31-45(27-26-42(43)30-41)49-52-48(40-22-20-37(21-23-40)35-10-4-1-5-11-35)53-50(54-49)47-32-44(36-12-6-2-7-13-36)28-29-46(47)39-14-8-3-9-15-39/h1-32H
• InChIKey: TUFHQSSWUAZKIN-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 4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile?

The IUPAC name of 4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile (CID 169297433) is 4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile.

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

The canonical SMILES for 4-[6-[4-(2,5-diphenylphenyl)-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-c5ccccc5)n4)ccc3c2)cc1.

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

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

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

4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-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 4-[6-[4-(2,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]benzonitrile is sourced from PubChem (CID 169297433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).