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

C55H43N5 — CID 168808155

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

4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile (PubChem CID 168808155) has the molecular formula C55H43N5 and a molecular weight of 773.98 g/mol. Its IUPAC name is 4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile
• PubChem CID: 168808155
• Molecular Formula: C55H43N5
• Molecular Weight: 773.98 g/mol
• Exact Mass: 773.35
• IUPAC Name: 4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc(-c5ccncc5)c4)n3)c2)cc1
• InChI: InChI=1S/C55H43N5/c56-35-36-12-14-41(15-13-36)48-29-49(46-10-4-8-44(27-46)40-6-2-1-3-7-40)31-50(30-48)54-59-52(58-53(60-54)47-11-5-9-45(28-47)42-20-22-57-23-21-42)43-16-18-51(19-17-43)55-32-37-24-38(33-55)26-39(25-37)34-55/h1-23,27-31,37-39H,24-26,32-34H2
• InChIKey: BTPGRLZDPKRNEM-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.98
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile (CID 168808155) is 4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile.

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

The canonical SMILES for 4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile is N#Cc1ccc(-c2cc(-c3cccc(-c4ccccc4)c3)cc(-c3nc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)nc(-c4cccc(-c5ccncc5)c4)n3)c2)cc1.

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

The InChIKey is BTPGRLZDPKRNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N5/c56-35-36-12-14-41(15-13-36)48-29-49(46-10-4-8-44(27-46)40-6-2-1-3-7-40)31-50(30-48)54-59-52(58-53(60-54)47-11-5-9-45(28-47)42-20-22-57-23-21-42)43-16-18-51(19-17-43)55-32-37-24-38(33-55)26-39(25-37)34-55/h1-23,27-31,37-39H,24-26,32-34H2.

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

4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile has a molecular weight of 773.98 g/mol, XLogP of 13.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(1-adamantyl)phenyl]-6-(3-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]-5-(3-phenylphenyl)phenyl]benzonitrile is sourced from PubChem (CID 168808155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).