2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine

C47H29N3O — CID 170183075

About 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine

2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 170183075) has the molecular formula C47H29N3O and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 170183075
• Molecular Formula: C47H29N3O
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.23
• IUPAC Name: 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5ccc(-c6ccc7ccccc7c6)cc5)ccc3O4)n2)cc1
• InChI: InChI=1S/C47H29N3O/c1-3-11-33(12-4-1)45-48-46(34-13-5-2-6-14-34)50-47(49-45)40-25-27-43-44-38(40)16-9-17-39(44)41-29-37(24-26-42(41)51-43)32-20-18-31(19-21-32)36-23-22-30-10-7-8-15-35(30)28-36/h1-29H
• InChIKey: JUXBYJJLBJNKKY-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine (CID 170183075) is 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3cc(-c5ccc(-c6ccc7ccccc7c6)cc5)ccc3O4)n2)cc1.

What is the InChIKey of 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is JUXBYJJLBJNKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3O/c1-3-11-33(12-4-1)45-48-46(34-13-5-2-6-14-34)50-47(49-45)40-25-27-43-44-38(40)16-9-17-39(44)41-29-37(24-26-42(41)51-43)32-20-18-31(19-21-32)36-23-22-30-10-7-8-15-35(30)28-36/h1-29H.

What are the key properties of 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 651.77 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170183075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).