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

C61H48N4 — CID 169054706

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

9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole (PubChem CID 169054706) has the molecular formula C61H48N4 and a molecular weight of 837.08 g/mol. Its IUPAC name is 9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 169054706
• Molecular Formula: C61H48N4
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.39
• IUPAC Name: 9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
• SMILES: c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c6ccccc6n(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)c5c4)n3)cc2)cc1
• InChI: InChI=1S/C61H48N4/c1-4-12-43(13-5-1)46-20-22-47(23-21-46)58-62-59(64-60(63-58)51-34-49(44-14-6-2-7-15-44)33-50(35-51)45-16-8-3-9-17-45)48-24-29-55-54-18-10-11-19-56(54)65(57(55)36-48)53-27-25-52(26-28-53)61-37-40-30-41(38-61)32-42(31-40)39-61/h1-29,33-36,40-42H,30-32,37-39H2
• InChIKey: ZUOMENXRGIKINH-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	15.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole (CID 169054706) is 9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole.

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

The canonical SMILES for 9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole is c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c6ccccc6n(-c6ccc(C78CC9CC(CC(C9)C7)C8)cc6)c5c4)n3)cc2)cc1.

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

The InChIKey is ZUOMENXRGIKINH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H48N4/c1-4-12-43(13-5-1)46-20-22-47(23-21-46)58-62-59(64-60(63-58)51-34-49(44-14-6-2-7-15-44)33-50(35-51)45-16-8-3-9-17-45)48-24-29-55-54-18-10-11-19-56(54)65(57(55)36-48)53-27-25-52(26-28-53)61-37-40-30-41(38-61)32-42(31-40)39-61/h1-29,33-36,40-42H,30-32,37-39H2.

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

9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole has a molecular weight of 837.08 g/mol, XLogP of 15.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(1-adamantyl)phenyl]-2-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 169054706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).