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

C39H26N8 — CID 146325298

About 8-[4-[3-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 146325298) has the molecular formula C39H26N8 and a molecular weight of 606.69 g/mol. Its IUPAC name is 8-[4-[3-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 146325298
• Molecular Formula: C39H26N8
• Molecular Weight: 606.69 g/mol
• Exact Mass: 606.23
• IUPAC Name: 8-[4-[3-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: C1=CC(c2nc3c(nc4ccccn43)c3ccccc23)CC=C1c1cccc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1
• InChI: InChI=1S/C39H26N8/c1-2-13-32-31(12-1)34(43-39-35(32)42-33-14-3-4-21-47(33)39)26-17-15-25(16-18-26)27-8-5-9-28(22-27)36-44-37(29-10-6-19-40-23-29)46-38(45-36)30-11-7-20-41-24-30/h1-17,19-24,26H,18H2
• InChIKey: QJUPHBLFMLUEET-UHFFFAOYSA-N
• XLogP: 8.14
• 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	606.69
LogP ≤ 5	8.14
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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 146325298) is 8-[4-[3-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is C1=CC(c2nc3c(nc4ccccn43)c3ccccc23)CC=C1c1cccc(-c2nc(-c3cccnc3)nc(-c3cccnc3)n2)c1.

What is the InChIKey of 8-[4-[3-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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 QJUPHBLFMLUEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N8/c1-2-13-32-31(12-1)34(43-39-35(32)42-33-14-3-4-21-47(33)39)26-17-15-25(16-18-26)27-8-5-9-28(22-27)36-44-37(29-10-6-19-40-23-29)46-38(45-36)30-11-7-20-41-24-30/h1-17,19-24,26H,18H2.

What are the key properties of 8-[4-[3-(4,6-dipyridin-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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 606.69 g/mol, XLogP of 8.14, 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-3-yl-1,3,5-triazin-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]-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 146325298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).