8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C111H60N18O4S2 — CID 162115909

About 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 162115909) has the molecular formula C111H60N18O4S2 and a molecular weight of 1773.96 g/mol. Its IUPAC name is 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 162115909
• Molecular Formula: C111H60N18O4S2
• Molecular Weight: 1773.96 g/mol
• Exact Mass: 1772.45
• IUPAC Name: 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-n4c5ncccc5c5cccnc54)n3)cc12.c1ccc2c(c1)oc1cccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-n4c5ncccc5c5cccnc54)n3)c12.c1ccc2c(c1)sc1cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-n4c5ncccc5c5cccnc54)n3)ccc12
• InChI: InChI=1S/2C37H20N6O2.C37H20N6S2/c1-3-15-27-23(9-1)31-25(11-5-17-29(31)44-27)33-40-34(26-12-6-18-30-32(26)24-10-2-4-16-28(24)45-30)42-37(41-33)43-35-21(13-7-19-38-35)22-14-8-20-39-36(22)43;1-3-11-29-23(7-1)27-19-21(13-15-31(27)44-29)33-40-34(22-14-16-32-28(20-22)24-8-2-4-12-30(24)45-32)42-37(41-33)43-35-25(9-5-17-38-35)26-10-6-18-39-36(26)43;1-3-11-29-23(7-1)25-15-13-21(19-31(25)44-29)33-40-34(22-14-16-26-24-8-2-4-12-30(24)45-32(26)20-22)42-37(41-33)43-35-27(9-5-17-38-35)28-10-6-18-39-36(28)43/h3*1-20H
• InChIKey: ZGTIQEOZFHKFQN-UHFFFAOYSA-N
• XLogP: 27.61
• TPSA: 260.70 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 9
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1773.96
LogP ≤ 5	27.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 162115909) is 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc2c(c1)oc1ccc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-n4c5ncccc5c5cccnc54)n3)cc12.c1ccc2c(c1)oc1cccc(-c3nc(-c4cccc5oc6ccccc6c45)nc(-n4c5ncccc5c5cccnc54)n3)c12.c1ccc2c(c1)sc1cc(-c3nc(-c4ccc5c(c4)sc4ccccc45)nc(-n4c5ncccc5c5cccnc54)n3)ccc12.

What is the InChIKey of 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is ZGTIQEOZFHKFQN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H20N6O2.C37H20N6S2/c1-3-15-27-23(9-1)31-25(11-5-17-29(31)44-27)33-40-34(26-12-6-18-30-32(26)24-10-2-4-16-28(24)45-30)42-37(41-33)43-35-21(13-7-19-38-35)22-14-8-20-39-36(22)43;1-3-11-29-23(7-1)27-19-21(13-15-31(27)44-29)33-40-34(22-14-16-32-28(20-22)24-8-2-4-12-30(24)45-32)42-37(41-33)43-35-25(9-5-17-38-35)26-10-6-18-39-36(26)43;1-3-11-29-23(7-1)25-15-13-21(19-31(25)44-29)33-40-34(22-14-16-26-24-8-2-4-12-30(24)45-32(26)20-22)42-37(41-33)43-35-27(9-5-17-38-35)28-10-6-18-39-36(28)43/h3*1-20H.

What are the key properties of 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1773.96 g/mol, XLogP of 27.61, 9 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;8-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 162115909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).