12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C141H84N12O3 — CID 157135923

About 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 157135923) has the molecular formula C141H84N12O3 and a molecular weight of 1994.30 g/mol. Its IUPAC name is 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 157135923
• Molecular Formula: C141H84N12O3
• Molecular Weight: 1994.30 g/mol
• Exact Mass: 1992.68
• IUPAC Name: 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: c1ccc(-c2nc(-c3ccc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc(-c2nc(-c3cccc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)c3)nc(-c3ccc4oc5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/3C47H28N4O/c1-2-13-31(14-3-1)45-48-46(32-25-26-35-34-18-7-9-23-41(34)52-42(35)28-32)50-47(49-45)38-19-6-8-21-39(38)51-40-22-11-16-30-15-10-20-36(43(30)40)37-27-24-29-12-4-5-17-33(29)44(37)51;1-2-12-31(13-3-1)45-48-46(50-47(49-45)33-24-26-42-39(28-33)36-19-6-7-22-41(36)52-42)32-16-8-17-34(27-32)51-40-21-10-15-30-14-9-20-37(43(30)40)38-25-23-29-11-4-5-18-35(29)44(38)51;1-2-12-31(13-3-1)45-48-46(50-47(49-45)39-20-10-19-38-35-17-6-7-22-41(35)52-44(38)39)32-23-26-33(27-24-32)51-40-21-9-15-30-14-8-18-36(42(30)40)37-28-25-29-11-4-5-16-34(29)43(37)51/h3*1-28H
• InChIKey: AJPTUKMMWJSAPH-UHFFFAOYSA-N
• XLogP: 37.59
• TPSA: 165.15 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1994.30
LogP ≤ 5	37.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 157135923) is 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is c1ccc(-c2nc(-c3ccc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)cc3)nc(-c3cccc4c3oc3ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3ccccc3N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)cc1.c1ccc(-c2nc(-c3cccc(N4c5c(ccc6ccccc56)-c5cccc6cccc4c56)c3)nc(-c3ccc4oc5ccccc5c4c3)n2)cc1.

What is the InChIKey of 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is AJPTUKMMWJSAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C47H28N4O/c1-2-13-31(14-3-1)45-48-46(32-25-26-35-34-18-7-9-23-41(34)52-42(35)28-32)50-47(49-45)38-19-6-8-21-39(38)51-40-22-11-16-30-15-10-20-36(43(30)40)37-27-24-29-12-4-5-17-33(29)44(37)51;1-2-12-31(13-3-1)45-48-46(50-47(49-45)33-24-26-42-39(28-33)36-19-6-7-22-41(36)52-42)32-16-8-17-34(27-32)51-40-21-10-15-30-14-9-20-37(43(30)40)38-25-23-29-11-4-5-18-35(29)44(38)51;1-2-12-31(13-3-1)45-48-46(50-47(49-45)39-20-10-19-38-35-17-6-7-22-41(35)52-44(38)39)32-23-26-33(27-24-32)51-40-21-9-15-30-14-8-18-36(42(30)40)37-28-25-29-11-4-5-16-34(29)43(37)51/h3*1-28H.

What are the key properties of 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 1994.30 g/mol, XLogP of 37.59, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[3-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 157135923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).