23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

C147H84N12S3 — CID 165045563

About 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene

23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (PubChem CID 165045563) has the molecular formula C147H84N12S3 and a molecular weight of 2124.64 g/mol. Its IUPAC name is 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

Molecular Properties

• Compound Name: 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• PubChem CID: 165045563
• Molecular Formula: C147H84N12S3
• Molecular Weight: 2124.64 g/mol
• Exact Mass: 2122.67
• IUPAC Name: 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)nc(-c3cccc4sc5ccccc5c34)n2)c([2H])c1[2H].c1ccc(-c2nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)nc(-c3cccc4sc5ccccc5c34)n2)cc1
• InChI: InChI=1S/3C49H28N4S/c2*1-2-13-30(14-3-1)47-50-48(52-49(51-47)37-22-12-26-42-44(37)36-19-7-9-25-41(36)54-42)35-18-6-8-23-38(35)53-39-24-11-21-34-32-17-5-4-16-31(32)33-20-10-15-29-27-28-40(53)46(43(29)33)45(34)39;1-2-12-30(13-3-1)47-50-48(31-25-27-43-38(28-31)34-17-7-9-23-42(34)54-43)52-49(51-47)37-18-6-8-21-39(37)53-40-22-11-20-36-33-16-5-4-15-32(33)35-19-10-14-29-24-26-41(53)46(44(29)35)45(36)40/h3*1-28H/i1D,2D,3D,13D,14D;;1D,2D,3D,12D,13D
• InChIKey: OVMLEPVWSQLDDI-AAIJDLGLSA-N
• XLogP: 39.41
• TPSA: 130.80 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2124.64
LogP ≤ 5	39.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The IUPAC name of 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene (CID 165045563) is 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene.

What is the SMILES notation for 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The canonical SMILES for 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)n2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)nc(-c3cccc4sc5ccccc5c34)n2)c([2H])c1[2H].c1ccc(-c2nc(-c3ccccc3-n3c4cccc5c4c4c6c(cccc6ccc43)-c3ccccc3-5)nc(-c3cccc4sc5ccccc5c34)n2)cc1.

What is the InChIKey of 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

The InChIKey is OVMLEPVWSQLDDI-AAIJDLGLSA-N. The full InChI is InChI=1S/3C49H28N4S/c2*1-2-13-30(14-3-1)47-50-48(52-49(51-47)37-22-12-26-42-44(37)36-19-7-9-25-41(36)54-42)35-18-6-8-23-38(35)53-39-24-11-21-34-32-17-5-4-16-31(32)33-20-10-15-29-27-28-40(53)46(43(29)33)45(34)39;1-2-12-30(13-3-1)47-50-48(31-25-27-43-38(28-31)34-17-7-9-23-42(34)54-43)52-49(51-47)37-18-6-8-21-39(37)53-40-22-11-20-36-33-16-5-4-15-32(33)35-19-10-14-29-24-26-41(53)46(44(29)35)45(36)40/h3*1-28H/i1D,2D,3D,13D,14D;;1D,2D,3D,12D,13D.

What are the key properties of 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene?

23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene has a molecular weight of 2124.64 g/mol, XLogP of 39.41, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 23-[2-[4-dibenzothiophen-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene;23-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene is sourced from PubChem (CID 165045563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).