7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine

C48H32N4O — CID 163663834

About 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine

7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine (PubChem CID 163663834) has the molecular formula C48H32N4O and a molecular weight of 680.81 g/mol. Its IUPAC name is 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

• Compound Name: 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
• PubChem CID: 163663834
• Molecular Formula: C48H32N4O
• Molecular Weight: 680.81 g/mol
• Exact Mass: 680.26
• IUPAC Name: 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine
• SMILES: c1ccc(C2=NC(c3ccc(-c4ccccc4)c4ccccc34)N=C(c3cc(-c4ccc(-c5ccccc5)cc4)cc4oc5ncccc5c34)N2)cc1
• InChI: InChI=1S/C48H32N4O/c1-4-13-31(14-5-1)32-22-24-33(25-23-32)36-29-42(44-41-21-12-28-49-48(41)53-43(44)30-36)47-51-45(35-17-8-3-9-18-35)50-46(52-47)40-27-26-37(34-15-6-2-7-16-34)38-19-10-11-20-39(38)40/h1-30,46H,(H,50,51,52)
• InChIKey: IWQVSPDHGHRVAR-UHFFFAOYSA-N
• XLogP: 11.63
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.81
LogP ≤ 5	11.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The IUPAC name of 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine (CID 163663834) is 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine.

What is the SMILES notation for 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The canonical SMILES for 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine is c1ccc(C2=NC(c3ccc(-c4ccccc4)c4ccccc34)N=C(c3cc(-c4ccc(-c5ccccc5)cc4)cc4oc5ncccc5c34)N2)cc1.

What is the InChIKey of 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

The InChIKey is IWQVSPDHGHRVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N4O/c1-4-13-31(14-5-1)32-22-24-33(25-23-32)36-29-42(44-41-21-12-28-49-48(41)53-43(44)30-36)47-51-45(35-17-8-3-9-18-35)50-46(52-47)40-27-26-37(34-15-6-2-7-16-34)38-19-10-11-20-39(38)40/h1-30,46H,(H,50,51,52).

What are the key properties of 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine?

7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine has a molecular weight of 680.81 g/mol, XLogP of 11.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-phenylphenyl)-5-[6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 163663834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).