8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C39H24N8 — CID 130392885

About 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 130392885) has the molecular formula C39H24N8 and a molecular weight of 604.68 g/mol. Its IUPAC name is 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 130392885
• Molecular Formula: C39H24N8
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.21
• IUPAC Name: 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: c1ccc(-c2nc(-c3cccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)c3)nc(-c3ccccn3)n2)nc1
• InChI: InChI=1S/C39H24N8/c1-2-13-30-29(12-1)34(43-39-35(30)42-33-16-5-8-23-47(33)39)26-19-17-25(18-20-26)27-10-9-11-28(24-27)36-44-37(31-14-3-6-21-40-31)46-38(45-36)32-15-4-7-22-41-32/h1-24H
• InChIKey: XWDZXYRDPPQESP-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 94.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 130392885) is 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is c1ccc(-c2nc(-c3cccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)c3)nc(-c3ccccn3)n2)nc1.

What is the InChIKey of 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is XWDZXYRDPPQESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N8/c1-2-13-30-29(12-1)34(43-39-35(30)42-33-16-5-8-23-47(33)39)26-19-17-25(18-20-26)27-10-9-11-28(24-27)36-44-37(31-14-3-6-21-40-31)46-38(45-36)32-15-4-7-22-41-32/h1-24H.

What are the key properties of 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 604.68 g/mol, XLogP of 8.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[3-(4,6-dipyridin-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 130392885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).