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

C44H28N4 — CID 134317943

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

3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile (PubChem CID 134317943) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
• PubChem CID: 134317943
• Molecular Formula: C44H28N4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.23
• IUPAC Name: 3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c3ccccc23)c1
• InChI: InChI=1S/C44H28N4/c45-29-30-10-9-15-37(28-30)39-27-26-38(40-16-7-8-17-41(39)40)33-20-24-36(25-21-33)44-47-42(34-13-5-2-6-14-34)46-43(48-44)35-22-18-32(19-23-35)31-11-3-1-4-12-31/h1-28H
• InChIKey: SPNFZUYDUFPEAJ-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile (CID 134317943) is 3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile is N#Cc1cccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)c3ccccc23)c1.

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

The InChIKey is SPNFZUYDUFPEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c45-29-30-10-9-15-37(28-30)39-27-26-38(40-16-7-8-17-41(39)40)33-20-24-36(25-21-33)44-47-42(34-13-5-2-6-14-34)46-43(48-44)35-22-18-32(19-23-35)31-11-3-1-4-12-31/h1-28H.

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

3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile has a molecular weight of 612.74 g/mol, XLogP of 10.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 134317943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).