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

C44H28N6 — CID 169296992

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

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile (PubChem CID 169296992) has the molecular formula C44H28N6 and a molecular weight of 640.75 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile
• PubChem CID: 169296992
• Molecular Formula: C44H28N6
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.24
• IUPAC Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3ccc(-c4ccccc4)nn3)c2)c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C44H28N6/c45-29-30-22-23-38(34-18-10-20-36(27-34)41-25-24-40(49-50-41)31-12-4-1-5-13-31)39(26-30)35-19-11-21-37(28-35)44-47-42(32-14-6-2-7-15-32)46-43(48-44)33-16-8-3-9-17-33/h1-28H
• InChIKey: IUQVMTZPUVTEFG-UHFFFAOYSA-N
• XLogP: 10.20
• TPSA: 88.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile (CID 169296992) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile.

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

The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc(-c4ccccc4)nn3)c2)c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

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

The InChIKey is IUQVMTZPUVTEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N6/c45-29-30-22-23-38(34-18-10-20-36(27-34)41-25-24-40(49-50-41)31-12-4-1-5-13-31)39(26-30)35-19-11-21-37(28-35)44-47-42(32-14-6-2-7-15-32)46-43(48-44)33-16-8-3-9-17-33/h1-28H.

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

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile has a molecular weight of 640.75 g/mol, XLogP of 10.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-[3-(6-phenylpyridazin-3-yl)phenyl]benzonitrile is sourced from PubChem (CID 169296992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).