12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C65H36N4O2S — CID 163447930

About 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 163447930) has the molecular formula C65H36N4O2S and a molecular weight of 937.10 g/mol. Its IUPAC name is 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 163447930
• Molecular Formula: C65H36N4O2S
• Molecular Weight: 937.10 g/mol
• Exact Mass: 936.26
• IUPAC Name: 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)c(-c2ccc3c(c2)sc2ccccc23)c1
• InChI: InChI=1S/C65H36N4O2S/c1-2-15-39-34-53-51(33-38(39)14-1)60-42-16-4-3-13-37(42)28-32-52(60)69(53)41-29-31-45(50(36-41)40-27-30-44-43-17-7-10-26-58(43)72-59(44)35-40)63-66-64(48-20-11-24-56-61(48)46-18-5-8-22-54(46)70-56)68-65(67-63)49-21-12-25-57-62(49)47-19-6-9-23-55(47)71-57/h1-36H
• InChIKey: BEBWHLWTKYEPHA-UHFFFAOYSA-N
• XLogP: 18.11
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.10
LogP ≤ 5	18.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 163447930) is 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5ccccc5c34)n2)c(-c2ccc3c(c2)sc2ccccc23)c1.

What is the InChIKey of 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is BEBWHLWTKYEPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H36N4O2S/c1-2-15-39-34-53-51(33-38(39)14-1)60-42-16-4-3-13-37(42)28-32-52(60)69(53)41-29-31-45(50(36-41)40-27-30-44-43-17-7-10-26-58(43)72-59(44)35-40)63-66-64(48-20-11-24-56-61(48)46-18-5-8-22-54(46)70-56)68-65(67-63)49-21-12-25-57-62(49)47-19-6-9-23-55(47)71-57/h1-36H.

What are the key properties of 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 937.10 g/mol, XLogP of 18.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-dibenzothiophen-3-yl-4-[4,6-di(dibenzofuran-1-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 163447930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).