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

C28H17ClN4 — CID 168774596

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

3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774596) has the molecular formula C28H17ClN4 and a molecular weight of 444.93 g/mol. Its IUPAC name is 3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774596
• Molecular Formula: C28H17ClN4
• Molecular Weight: 444.93 g/mol
• Exact Mass: 444.11
• IUPAC Name: 3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(Cl)nc(-c4cccc(-c5ccccc5)c4)n3)c2)c1
• InChI: InChI=1S/C28H17ClN4/c29-28-32-26(24-13-5-11-22(16-24)20-8-2-1-3-9-20)31-27(33-28)25-14-6-12-23(17-25)21-10-4-7-19(15-21)18-30/h1-17H
• InChIKey: KKWFZKIVCHTKGA-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.93
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774596) is 3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(Cl)nc(-c4cccc(-c5ccccc5)c4)n3)c2)c1.

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

The InChIKey is KKWFZKIVCHTKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClN4/c29-28-32-26(24-13-5-11-22(16-24)20-8-2-1-3-9-20)31-27(33-28)25-14-6-12-23(17-25)21-10-4-7-19(15-21)18-30/h1-17H.

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

3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 444.93 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-chloro-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).