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

C48H38N4 — CID 164818521

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

5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile (PubChem CID 164818521) has the molecular formula C48H38N4 and a molecular weight of 670.86 g/mol. Its IUPAC name is 5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile
• PubChem CID: 164818521
• Molecular Formula: C48H38N4
• Molecular Weight: 670.86 g/mol
• Exact Mass: 670.31
• IUPAC Name: 5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile
• SMILES: N#Cc1ccc2c(C34CC5CC(CC(c6ccc(-c7nc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)cc6)(C5)C3)C4)cccc2c1
• InChI: InChI=1S/C48H38N4/c49-30-32-14-23-42-40(25-32)12-7-13-43(42)48-28-33-24-34(29-48)27-47(26-33,31-48)41-21-19-39(20-22-41)46-51-44(37-10-5-2-6-11-37)50-45(52-46)38-17-15-36(16-18-38)35-8-3-1-4-9-35/h1-23,25,33-34H,24,26-29,31H2
• InChIKey: BHEOJGLHEKGIGL-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 62.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.86
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile (CID 164818521) is 5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile.

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

The canonical SMILES for 5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile is N#Cc1ccc2c(C34CC5CC(CC(c6ccc(-c7nc(-c8ccccc8)nc(-c8ccc(-c9ccccc9)cc8)n7)cc6)(C5)C3)C4)cccc2c1.

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

The InChIKey is BHEOJGLHEKGIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38N4/c49-30-32-14-23-42-40(25-32)12-7-13-43(42)48-28-33-24-34(29-48)27-47(26-33,31-48)41-21-19-39(20-22-41)46-51-44(37-10-5-2-6-11-37)50-45(52-46)38-17-15-36(16-18-38)35-8-3-1-4-9-35/h1-23,25,33-34H,24,26-29,31H2.

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

5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile has a molecular weight of 670.86 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 164818521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).