4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C55H36N2S — CID 164956162

About 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164956162) has the molecular formula C55H36N2S and a molecular weight of 790.18 g/mol. Its IUPAC name is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 164956162
• Molecular Formula: C55H36N2S
• Molecular Weight: 790.18 g/mol
• Exact Mass: 789.47
• IUPAC Name: 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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(-c2c([2H])c([2H])c([2H])c3c2sc2c(-c4c([2H])c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c7c8c([2H])c([2H])c([2H])c([2H])c8n(-c8c([2H])c([2H])c(-c9c([2H])c([2H])c([2H])c(C)c9[2H])c([2H])c8[2H])c7c([2H])c([2H])c65)c4[2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C55H36N2S/c1-35-13-9-16-38(33-35)36-27-29-40(30-28-36)56-48-25-7-5-19-46(48)52-50(56)31-32-51-53(52)47-20-6-8-26-49(47)57(51)41-18-10-17-39(34-41)43-22-12-24-45-44-23-11-21-42(54(44)58-55(43)45)37-14-3-2-4-15-37/h2-34H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: DMFSSBKTIZWYHY-XTHCRECDSA-N
• XLogP: 15.56
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.18
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164956162) is 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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(-c2c([2H])c([2H])c([2H])c3c2sc2c(-c4c([2H])c([2H])c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c7c8c([2H])c([2H])c([2H])c([2H])c8n(-c8c([2H])c([2H])c(-c9c([2H])c([2H])c([2H])c(C)c9[2H])c([2H])c8[2H])c7c([2H])c([2H])c65)c4[2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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 DMFSSBKTIZWYHY-XTHCRECDSA-N. The full InChI is InChI=1S/C55H36N2S/c1-35-13-9-16-38(33-35)36-27-29-40(30-28-36)56-48-25-7-5-19-46(48)52-50(56)31-32-51-53(52)47-20-6-8-26-49(47)57(51)41-18-10-17-39(34-41)43-22-12-24-45-44-23-11-21-42(54(44)58-55(43)45)37-14-3-2-4-15-37/h2-34H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D.

What are the key properties of 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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 790.18 g/mol, XLogP of 15.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7,11,12,16,17,18,19-decadeuterio-9-[2,3,4,6-tetradeuterio-5-[1,2,3,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzothiophen-4-yl]phenyl]-14-[2,3,5,6-tetradeuterio-4-(2,3,4,6-tetradeuterio-5-methylphenyl)phenyl]-9,14-diazapentacyclo[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 164956162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).