8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C41H26N6 — CID 126682779

About 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 126682779) has the molecular formula C41H26N6 and a molecular weight of 602.70 g/mol. Its IUPAC name is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 126682779
• Molecular Formula: C41H26N6
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.22
• IUPAC Name: 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5nc(-c6ccccc6)nc6cccc4c56)c3)n2)cc1
• InChI: InChI=1S/C41H26N6/c1-4-14-27(15-5-1)38-42-33-23-13-25-35-36(33)37(43-38)32-22-10-11-24-34(32)47(35)31-21-12-20-30(26-31)41-45-39(28-16-6-2-7-17-28)44-40(46-41)29-18-8-3-9-19-29/h1-26H
• InChIKey: BQFIKOQUOMOXNT-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 67.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.70
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 126682779) is 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(N4c5ccccc5-c5nc(-c6ccccc6)nc6cccc4c56)c3)n2)cc1.

What is the InChIKey of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is BQFIKOQUOMOXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N6/c1-4-14-27(15-5-1)38-42-33-23-13-25-35-36(33)37(43-38)32-22-10-11-24-34(32)47(35)31-21-12-20-30(26-31)41-45-39(28-16-6-2-7-17-28)44-40(46-41)29-18-8-3-9-19-29/h1-26H.

What are the key properties of 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 602.70 g/mol, XLogP of 9.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-15-phenyl-8,14,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 126682779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).