2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine

C45H36N8 — CID 121315733

About 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine

2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine (PubChem CID 121315733) has the molecular formula C45H36N8 and a molecular weight of 688.84 g/mol. Its IUPAC name is 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine
• PubChem CID: 121315733
• Molecular Formula: C45H36N8
• Molecular Weight: 688.84 g/mol
• Exact Mass: 688.31
• IUPAC Name: 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine
• SMILES: CCC(CC)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccn3)n2)cc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccn3)n2)cc1
• InChI: InChI=1S/C45H36N8/c1-3-45(4-2,35-25-21-33(22-26-35)41-48-39(31-15-7-5-8-16-31)50-43(52-41)37-19-11-13-29-46-37)36-27-23-34(24-28-36)42-49-40(32-17-9-6-10-18-32)51-44(53-42)38-20-12-14-30-47-38/h5-30H,3-4H2,1-2H3
• InChIKey: NRZQSUFUBWKFOB-UHFFFAOYSA-N
• XLogP: 9.95
• TPSA: 103.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.84
LogP ≤ 5	9.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine (CID 121315733) is 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine is CCC(CC)(c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccn3)n2)cc1)c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccn3)n2)cc1.

What is the InChIKey of 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine?

The InChIKey is NRZQSUFUBWKFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N8/c1-3-45(4-2,35-25-21-33(22-26-35)41-48-39(31-15-7-5-8-16-31)50-43(52-41)37-19-11-13-29-46-37)36-27-23-34(24-28-36)42-49-40(32-17-9-6-10-18-32)51-44(53-42)38-20-12-14-30-47-38/h5-30H,3-4H2,1-2H3.

What are the key properties of 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine?

2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine has a molecular weight of 688.84 g/mol, XLogP of 9.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]pentan-3-yl]phenyl]-6-pyridin-2-yl-1,3,5-triazine is sourced from PubChem (CID 121315733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).