9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile

C50H39N5 — CID 168808492

About 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile

9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile (PubChem CID 168808492) has the molecular formula C50H39N5 and a molecular weight of 709.90 g/mol. Its IUPAC name is 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
• PubChem CID: 168808492
• Molecular Formula: C50H39N5
• Molecular Weight: 709.90 g/mol
• Exact Mass: 709.32
• IUPAC Name: 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1
• InChI: InChI=1S/C50H39N5/c51-31-32-14-23-46-44(27-32)42-11-6-7-13-45(42)55(46)40-21-17-38(18-22-40)48-52-47(37-8-2-1-3-9-37)53-49(54-48)43-12-5-4-10-41(43)36-15-19-39(20-16-36)50-28-33-24-34(29-50)26-35(25-33)30-50/h1-23,27,33-35H,24-26,28-30H2
• InChIKey: ZUBCZRQRUIFZGJ-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 67.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.90
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile (CID 168808492) is 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile.

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

The canonical SMILES for 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)n2)cc1.

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

The InChIKey is ZUBCZRQRUIFZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N5/c51-31-32-14-23-46-44(27-32)42-11-6-7-13-45(42)55(46)40-21-17-38(18-22-40)48-52-47(37-8-2-1-3-9-37)53-49(54-48)43-12-5-4-10-41(43)36-15-19-39(20-16-36)50-28-33-24-34(29-50)26-35(25-33)30-50/h1-23,27,33-35H,24-26,28-30H2.

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

9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile has a molecular weight of 709.90 g/mol, XLogP of 11.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[2-[4-(1-adamantyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole-3-carbonitrile is sourced from PubChem (CID 168808492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).