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

C52H44N4 — CID 164818726

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

4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile (PubChem CID 164818726) has the molecular formula C52H44N4 and a molecular weight of 724.95 g/mol. Its IUPAC name is 4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
• PubChem CID: 164818726
• Molecular Formula: C52H44N4
• Molecular Weight: 724.95 g/mol
• Exact Mass: 724.36
• IUPAC Name: 4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
• SMILES: Cc1cc(C23CC4CC(C2)CC(c2ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c(C)c2)(C4)C3)ccc1-c1ccc(C#N)cc1
• InChI: InChI=1S/C52H44N4/c1-34-25-44(21-23-46(34)39-15-13-36(32-53)14-16-39)51-28-37-27-38(29-51)31-52(30-37,33-51)45-22-24-47(35(2)26-45)40-17-19-43(20-18-40)50-55-48(41-9-5-3-6-10-41)54-49(56-50)42-11-7-4-8-12-42/h3-26,37-38H,27-31,33H2,1-2H3
• InChIKey: ZEHUZSRMXDXJQY-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.95
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile (CID 164818726) is 4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile.

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

The canonical SMILES for 4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile is Cc1cc(C23CC4CC(C2)CC(c2ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)c(C)c2)(C4)C3)ccc1-c1ccc(C#N)cc1.

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

The InChIKey is ZEHUZSRMXDXJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44N4/c1-34-25-44(21-23-46(34)39-15-13-36(32-53)14-16-39)51-28-37-27-38(29-51)31-52(30-37,33-51)45-22-24-47(35(2)26-45)40-17-19-43(20-18-40)50-55-48(41-9-5-3-6-10-41)54-49(56-50)42-11-7-4-8-12-42/h3-26,37-38H,27-31,33H2,1-2H3.

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

4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile has a molecular weight of 724.95 g/mol, XLogP of 12.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile is sourced from PubChem (CID 164818726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).