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

C55H41N5 — CID 164818583

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

3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile (PubChem CID 164818583) has the molecular formula C55H41N5 and a molecular weight of 771.97 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile
• PubChem CID: 164818583
• Molecular Formula: C55H41N5
• Molecular Weight: 771.97 g/mol
• Exact Mass: 771.34
• IUPAC Name: 3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc(C3(c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)C4CC5CC(C4)CC3C5)c3ccccc23)c1
• InChI: InChI=1S/C55H41N5/c1-57-47-32-37(34-56)27-43(33-47)48-24-25-51(50-15-9-8-14-49(48)50)55(45-28-35-26-36(30-45)31-46(55)29-35)44-22-20-39(21-23-44)38-16-18-42(19-17-38)54-59-52(40-10-4-2-5-11-40)58-53(60-54)41-12-6-3-7-13-41/h2-25,27,32-33,35-36,45-46H,26,28-31H2
• InChIKey: MTHPPCZTSCAPAB-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 66.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.97
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile (CID 164818583) is 3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile.

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

The canonical SMILES for 3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc(C3(c4ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4)C4CC5CC(C4)CC3C5)c3ccccc23)c1.

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

The InChIKey is MTHPPCZTSCAPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H41N5/c1-57-47-32-37(34-56)27-43(33-47)48-24-25-51(50-15-9-8-14-49(48)50)55(45-28-35-26-36(30-45)31-46(55)29-35)44-22-20-39(21-23-44)38-16-18-42(19-17-38)54-59-52(40-10-4-2-5-11-40)58-53(60-54)41-12-6-3-7-13-41/h2-25,27,32-33,35-36,45-46H,26,28-31H2.

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

3-[4-[2-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile has a molecular weight of 771.97 g/mol, XLogP of 13.52, 7 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-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-adamantyl]naphthalen-1-yl]-5-isocyanobenzonitrile is sourced from PubChem (CID 164818583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).