4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C45H26N4S2 — CID 164932696

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164932696) has the molecular formula C45H26N4S2 and a molecular weight of 706.99 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 164932696
• Molecular Formula: C45H26N4S2
• Molecular Weight: 706.99 g/mol
• Exact Mass: 706.29
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)sc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4S2/c1-3-12-27(13-4-1)30-18-11-21-37-40(30)33-23-22-29(26-39(33)51-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-34-19-9-7-16-31(34)41-35(49)24-25-38-42(41)32-17-8-10-20-36(32)50-38/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,19D,20D,24D,25D
• InChIKey: CFSDDLVTGMNPNC-AWWHZARQSA-N
• XLogP: 12.71
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.99
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164932696) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)sc3cccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c34)nc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c5c(sc6c([2H])c([2H])c([2H])c([2H])c65)c([2H])c([2H])c43)n2)c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is CFSDDLVTGMNPNC-AWWHZARQSA-N. The full InChI is InChI=1S/C45H26N4S2/c1-3-12-27(13-4-1)30-18-11-21-37-40(30)33-23-22-29(26-39(33)51-37)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-34-19-9-7-16-31(34)41-35(49)24-25-38-42(41)32-17-8-10-20-36(32)50-38/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,12D,13D,14D,15D,16D,17D,19D,20D,24D,25D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 706.99 g/mol, XLogP of 12.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-14-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-3-yl]-1,3,5-triazin-2-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 164932696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).