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

C47H30N4O — CID 170182999

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

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine (PubChem CID 170182999) has the molecular formula C47H30N4O and a molecular weight of 666.78 g/mol. Its IUPAC name is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine.

Molecular Properties

• Compound Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine
• PubChem CID: 170182999
• Molecular Formula: C47H30N4O
• Molecular Weight: 666.78 g/mol
• Exact Mass: 666.24
• IUPAC Name: 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc3O4)n2)cc1
• InChI: InChI=1S/C47H30N4O/c1-4-14-32(15-5-1)45-48-46(33-16-6-2-7-17-33)50-47(49-45)41-27-28-42-44-39(21-12-22-40(41)44)38-26-25-37(30-43(38)52-42)51(35-19-8-3-9-20-35)36-24-23-31-13-10-11-18-34(31)29-36/h1-30H
• InChIKey: MEKOMIAWCRSTCC-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 51.14 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.78
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine (CID 170182999) is 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine.

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

The canonical SMILES for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5c(cccc35)-c3ccc(N(c5ccccc5)c5ccc6ccccc6c5)cc3O4)n2)cc1.

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

The InChIKey is MEKOMIAWCRSTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4O/c1-4-14-32(15-5-1)45-48-46(33-16-6-2-7-17-33)50-47(49-45)41-27-28-42-44-39(21-12-22-40(41)44)38-26-25-37(30-43(38)52-42)51(35-19-8-3-9-20-35)36-24-23-31-13-10-11-18-34(31)29-36/h1-30H.

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

12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine has a molecular weight of 666.78 g/mol, XLogP of 12.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4,6-diphenyl-1,3,5-triazin-2-yl)-N-naphthalen-2-yl-N-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-5-amine is sourced from PubChem (CID 170182999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).