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

C44H34N6 — CID 168808000

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

4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile (PubChem CID 168808000) has the molecular formula C44H34N6 and a molecular weight of 646.80 g/mol. Its IUPAC name is 4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
• PubChem CID: 168808000
• Molecular Formula: C44H34N6
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.28
• IUPAC Name: 4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc(-c2nc(-c3ccc(-c4ccncc4C#N)cc3)nc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)n2)cc1
• InChI: InChI=1S/C44H34N6/c1-46-39-15-11-34(12-16-39)42-48-41(33-7-5-32(6-8-33)40-17-18-47-27-37(40)26-45)49-43(50-42)36-4-2-3-35(22-36)31-9-13-38(14-10-31)44-23-28-19-29(24-44)21-30(20-28)25-44/h2-18,22,27-30H,19-21,23-25H2
• InChIKey: BPRMVRYAMJUSLN-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile (CID 168808000) is 4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile is [C-]#[N+]c1ccc(-c2nc(-c3ccc(-c4ccncc4C#N)cc3)nc(-c3cccc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c3)n2)cc1.

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

The InChIKey is BPRMVRYAMJUSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N6/c1-46-39-15-11-34(12-16-39)42-48-41(33-7-5-32(6-8-33)40-17-18-47-27-37(40)26-45)49-43(50-42)36-4-2-3-35(22-36)31-9-13-38(14-10-31)44-23-28-19-29(24-44)21-30(20-28)25-44/h2-18,22,27-30H,19-21,23-25H2.

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

4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile has a molecular weight of 646.80 g/mol, XLogP of 10.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[3-[4-(1-adamantyl)phenyl]phenyl]-6-(4-isocyanophenyl)-1,3,5-triazin-2-yl]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 168808000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).