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

C50H40N4 — CID 168808357

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

3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile (PubChem CID 168808357) has the molecular formula C50H40N4 and a molecular weight of 696.90 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
• PubChem CID: 168808357
• Molecular Formula: C50H40N4
• Molecular Weight: 696.90 g/mol
• Exact Mass: 696.33
• IUPAC Name: 3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)c(-c3ccccc3)c2)c1
• InChI: InChI=1S/C50H40N4/c51-32-33-10-9-15-40(27-33)41-20-23-45(46(28-41)37-11-3-1-4-12-37)49-53-47(39-13-5-2-6-14-39)52-48(54-49)44-17-8-7-16-43(44)38-18-21-42(22-19-38)50-29-34-24-35(30-50)26-36(25-34)31-50/h1-23,27-28,34-36H,24-26,29-31H2
• InChIKey: UTKXMPAVABZHQQ-UHFFFAOYSA-N
• XLogP: 12.21
• 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	696.90
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile (CID 168808357) is 3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile.

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

The canonical SMILES for 3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile is N#Cc1cccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)n3)c(-c3ccccc3)c2)c1.

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

The InChIKey is UTKXMPAVABZHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4/c51-32-33-10-9-15-40(27-33)41-20-23-45(46(28-41)37-11-3-1-4-12-37)49-53-47(39-13-5-2-6-14-39)52-48(54-49)44-17-8-7-16-43(44)38-18-21-42(22-19-38)50-29-34-24-35(30-50)26-36(25-34)31-50/h1-23,27-28,34-36H,24-26,29-31H2.

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

3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile has a molecular weight of 696.90 g/mol, XLogP of 12.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-3-phenylphenyl]benzonitrile is sourced from PubChem (CID 168808357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).