3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine

C40H26N6O — CID 168747063

About 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine

3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine (PubChem CID 168747063) has the molecular formula C40H26N6O and a molecular weight of 606.69 g/mol. Its IUPAC name is 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

• Compound Name: 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine
• PubChem CID: 168747063
• Molecular Formula: C40H26N6O
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.22
• IUPAC Name: 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine
• SMILES: c1ccc(C2=NC(c3cccc(-c4ccc5nc(-c6cc7oc8ccccc8c7cn6)cnc5c4)c3)N=C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C40H26N6O/c1-3-10-25(11-4-1)38-44-39(26-12-5-2-6-13-26)46-40(45-38)29-15-9-14-27(20-29)28-18-19-32-33(21-28)42-24-35(43-32)34-22-37-31(23-41-34)30-16-7-8-17-36(30)47-37/h1-24,40H,(H,44,45,46)
• InChIKey: MSSVZLJOMXSXSI-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 88.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.69
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine (CID 168747063) is 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine.

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

The canonical SMILES for 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine is c1ccc(C2=NC(c3cccc(-c4ccc5nc(-c6cc7oc8ccccc8c7cn6)cnc5c4)c3)N=C(c3ccccc3)N2)cc1.

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

The InChIKey is MSSVZLJOMXSXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N6O/c1-3-10-25(11-4-1)38-44-39(26-12-5-2-6-13-26)46-40(45-38)29-15-9-14-27(20-29)28-18-19-32-33(21-28)42-24-35(43-32)34-22-37-31(23-41-34)30-16-7-8-17-36(30)47-37/h1-24,40H,(H,44,45,46).

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

3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine has a molecular weight of 606.69 g/mol, XLogP of 8.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]quinoxalin-2-yl]-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 168747063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).