9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine

C40H26N4O — CID 166801462

About 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine

9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 166801462) has the molecular formula C40H26N4O and a molecular weight of 578.68 g/mol. Its IUPAC name is 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 166801462
• Molecular Formula: C40H26N4O
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.21
• IUPAC Name: 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine
• SMILES: c1ccc2cc(-c3ccc(C4=NC(c5ccc6ccccc6c5)N=C(c5cccc6oc7ccncc7c56)N4)cc3)ccc2c1
• InChI: InChI=1S/C40H26N4O/c1-3-8-29-22-31(18-14-25(29)6-1)27-12-16-28(17-13-27)38-42-39(32-19-15-26-7-2-4-9-30(26)23-32)44-40(43-38)33-10-5-11-36-37(33)34-24-41-21-20-35(34)45-36/h1-24,39H,(H,42,43,44)
• InChIKey: TTZOLFMSETZIHF-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine?

The IUPAC name of 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine (CID 166801462) is 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine.

What is the SMILES notation for 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine?

The canonical SMILES for 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine is c1ccc2cc(-c3ccc(C4=NC(c5ccc6ccccc6c5)N=C(c5cccc6oc7ccncc7c56)N4)cc3)ccc2c1.

What is the InChIKey of 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine?

The InChIKey is TTZOLFMSETZIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4O/c1-3-8-29-22-31(18-14-25(29)6-1)27-12-16-28(17-13-27)38-42-39(32-19-15-26-7-2-4-9-30(26)23-32)44-40(43-38)33-10-5-11-36-37(33)34-24-41-21-20-35(34)45-36/h1-24,39H,(H,42,43,44).

What are the key properties of 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine?

9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 578.68 g/mol, XLogP of 9.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-naphthalen-2-yl-6-(4-naphthalen-2-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 166801462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).