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

C56H44N4 — CID 164818624

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

3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile (PubChem CID 164818624) has the molecular formula C56H44N4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
• PubChem CID: 164818624
• Molecular Formula: C56H44N4
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.36
• IUPAC Name: 3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(C3(c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)cc4)C4CC5CC(C4)CC3C5)cc2)c1
• InChI: InChI=1S/C56H44N4/c57-36-37-8-7-13-48(31-37)44-24-28-50(29-25-44)56(51-32-38-30-39(34-51)35-52(56)33-38)49-26-22-43(23-27-49)42-16-20-47(21-17-42)55-59-53(45-11-5-2-6-12-45)58-54(60-55)46-18-14-41(15-19-46)40-9-3-1-4-10-40/h1-29,31,38-39,51-52H,30,32-35H2
• InChIKey: VOPICRNNHAAYPZ-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.00
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile (CID 164818624) is 3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)cc4)C4CC5CC(C4)CC3C5)cc2)c1.

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

The InChIKey is VOPICRNNHAAYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H44N4/c57-36-37-8-7-13-48(31-37)44-24-28-50(29-25-44)56(51-32-38-30-39(34-51)35-52(56)33-38)49-26-22-43(23-27-49)42-16-20-47(21-17-42)55-59-53(45-11-5-2-6-12-45)58-54(60-55)46-18-14-41(15-19-46)40-9-3-1-4-10-40/h1-29,31,38-39,51-52H,30,32-35H2.

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

3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile has a molecular weight of 773.00 g/mol, XLogP of 13.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile is sourced from PubChem (CID 164818624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).