2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile

C59H43N5 — CID 164818613

About 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile

2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile (PubChem CID 164818613) has the molecular formula C59H43N5 and a molecular weight of 822.03 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile
• PubChem CID: 164818613
• Molecular Formula: C59H43N5
• Molecular Weight: 822.03 g/mol
• Exact Mass: 821.35
• IUPAC Name: 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile
• SMILES: N#Cc1ccc(-c2cccc(-c3ccc(C4(c5ccc(-c6nc(-c7ccccc7)nc(-c7c8ccccc8cc8ccccc78)n6)cc5)C5CC6CC(C5)CC4C6)cc3)c2C#N)cc1
• InChI: InChI=1S/C59H43N5/c60-35-37-17-19-40(20-18-37)50-15-8-16-51(54(50)36-61)41-21-25-46(26-22-41)59(48-30-38-29-39(32-48)33-49(59)31-38)47-27-23-43(24-28-47)57-62-56(42-9-2-1-3-10-42)63-58(64-57)55-52-13-6-4-11-44(52)34-45-12-5-7-14-53(45)55/h1-28,34,38-39,48-49H,29-33H2
• InChIKey: HGELZIRUAAXXFX-UHFFFAOYSA-N
• XLogP: 14.00
• TPSA: 86.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.03
LogP ≤ 5	14.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile?

The IUPAC name of 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile (CID 164818613) is 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile.

What is the SMILES notation for 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile?

The canonical SMILES for 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile is N#Cc1ccc(-c2cccc(-c3ccc(C4(c5ccc(-c6nc(-c7ccccc7)nc(-c7c8ccccc8cc8ccccc78)n6)cc5)C5CC6CC(C5)CC4C6)cc3)c2C#N)cc1.

What is the InChIKey of 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile?

The InChIKey is HGELZIRUAAXXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43N5/c60-35-37-17-19-40(20-18-37)50-15-8-16-51(54(50)36-61)41-21-25-46(26-22-41)59(48-30-38-29-39(32-48)33-49(59)31-38)47-27-23-43(24-28-47)57-62-56(42-9-2-1-3-10-42)63-58(64-57)55-52-13-6-4-11-44(52)34-45-12-5-7-14-53(45)55/h1-28,34,38-39,48-49H,29-33H2.

What are the key properties of 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile?

2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile has a molecular weight of 822.03 g/mol, XLogP of 14.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(4-anthracen-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-adamantyl]phenyl]-6-(4-cyanophenyl)benzonitrile is sourced from PubChem (CID 164818613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).