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

C56H44N4 — CID 164818569

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

3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile (PubChem CID 164818569) has the molecular formula C56H44N4 and a molecular weight of 773.00 g/mol. Its IUPAC name is 3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
• PubChem CID: 164818569
• Molecular Formula: C56H44N4
• Molecular Weight: 773.00 g/mol
• Exact Mass: 772.36
• IUPAC Name: 3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(C34CC5CC(CC(c6ccc(-c7ccc(-c8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8)cc7)cc6)(C5)C3)C4)cc2)c1
• InChI: InChI=1S/C56H44N4/c57-36-38-8-7-13-49(31-38)45-24-28-51(29-25-45)56-34-39-30-40(35-56)33-55(32-39,37-56)50-26-22-44(23-27-50)42-16-14-41(15-17-42)43-18-20-48(21-19-43)54-59-52(46-9-3-1-4-10-46)58-53(60-54)47-11-5-2-6-12-47/h1-29,31,39-40H,30,32-35,37H2
• InChIKey: YMBIIBBKTZXNKY-UHFFFAOYSA-N
• XLogP: 13.53
• 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	13.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile (CID 164818569) is 3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C34CC5CC(CC(c6ccc(-c7ccc(-c8ccc(-c9nc(-c%10ccccc%10)nc(-c%10ccccc%10)n9)cc8)cc7)cc6)(C5)C3)C4)cc2)c1.

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

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

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

3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile has a molecular weight of 773.00 g/mol, XLogP of 13.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile is sourced from PubChem (CID 164818569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).