12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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

C182H102N16O4S3 — CID 162104696

About 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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 162104696) has the molecular formula C182H102N16O4S3 and a molecular weight of 2678.16 g/mol. Its IUPAC name is 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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: 162104696
• Molecular Formula: C182H102N16O4S3
• Molecular Weight: 2678.16 g/mol
• Exact Mass: 2675.77
• IUPAC Name: 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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: [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3ccccc34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)c([2H])c1[2H].c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc3oc4ccccc4c3c2)nc(-c2ccc3sc4ccccc4c3c2)n1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3c2oc2ccccc23)nc(-c2cccc3c2sc2ccccc23)n1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3oc4ccccc4c23)nc(-c2cccc3sc4ccccc4c23)n1
• InChI: InChI=1S/3C47H26N4OS.C41H24N4O/c1-2-14-29-27(11-1)25-26-33-32-17-7-12-28-13-8-22-38(41(28)32)51(42(29)33)47-49-45(36-20-9-18-34-30-15-3-5-23-39(30)52-43(34)36)48-46(50-47)37-21-10-19-35-31-16-4-6-24-40(31)53-44(35)37;1-2-14-29-27(11-1)25-26-31-30-17-7-12-28-13-8-20-36(41(28)30)51(44(29)31)47-49-45(34-18-9-22-38-42(34)32-15-3-5-21-37(32)52-38)48-46(50-47)35-19-10-24-40-43(35)33-16-4-6-23-39(33)53-40;1-2-12-31-27(9-1)19-22-35-34-15-7-10-28-11-8-16-38(43(28)34)51(44(31)35)47-49-45(29-20-23-40-36(25-29)32-13-3-5-17-39(32)52-40)48-46(50-47)30-21-24-42-37(26-30)33-14-4-6-18-41(33)53-42;1-2-12-27(13-3-1)39-42-40(33-20-10-19-32-29-17-6-7-22-35(29)46-38(32)33)44-41(43-39)45-34-21-9-15-26-14-8-18-30(36(26)34)31-24-23-25-11-4-5-16-28(25)37(31)45/h3*1-26H;1-24H/i;;;1D,2D,3D,12D,13D
• InChIKey: ZFISRGUDAIALDY-BGHUBBOOSA-N
• XLogP: 50.55
• TPSA: 220.20 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 12
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2678.16
LogP ≤ 5	50.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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 162104696) is 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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 [2H]c1c([2H])c([2H])c(-c2nc(-c3cccc4c3oc3ccccc34)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)c([2H])c1[2H].c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2ccc3oc4ccccc4c3c2)nc(-c2ccc3sc4ccccc4c3c2)n1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3c2oc2ccccc23)nc(-c2cccc3c2sc2ccccc23)n1.c1ccc2c3c(ccc2c1)-c1cccc2cccc(c12)N3c1nc(-c2cccc3oc4ccccc4c23)nc(-c2cccc3sc4ccccc4c23)n1.

What is the InChIKey of 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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 ZFISRGUDAIALDY-BGHUBBOOSA-N. The full InChI is InChI=1S/3C47H26N4OS.C41H24N4O/c1-2-14-29-27(11-1)25-26-33-32-17-7-12-28-13-8-22-38(41(28)32)51(42(29)33)47-49-45(36-20-9-18-34-30-15-3-5-23-39(30)52-43(34)36)48-46(50-47)37-21-10-19-35-31-16-4-6-24-40(31)53-44(35)37;1-2-14-29-27(11-1)25-26-31-30-17-7-12-28-13-8-20-36(41(28)30)51(44(29)31)47-49-45(34-18-9-22-38-42(34)32-15-3-5-21-37(32)52-38)48-46(50-47)35-19-10-24-40-43(35)33-16-4-6-23-39(33)53-40;1-2-12-31-27(9-1)19-22-35-34-15-7-10-28-11-8-16-38(43(28)34)51(44(31)35)47-49-45(29-20-23-40-36(25-29)32-13-3-5-17-39(32)52-40)48-46(50-47)30-21-24-42-37(26-30)33-14-4-6-18-41(33)53-42;1-2-12-27(13-3-1)39-42-40(33-20-10-19-32-29-17-6-7-22-35(29)46-38(32)33)44-41(43-39)45-34-21-9-15-26-14-8-18-30(36(26)34)31-24-23-25-11-4-5-16-28(25)37(31)45/h3*1-26H;1-24H/i;;;1D,2D,3D,12D,13D.

What are the key properties of 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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 2678.16 g/mol, XLogP of 50.55, 12 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-dibenzofuran-1-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-dibenzothiophen-4-yl-1,3,5-triazin-2-yl)-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-dibenzofuran-4-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-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 162104696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).