8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

C46H28N2S2 — CID 168734814

About 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine

8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 168734814) has the molecular formula C46H28N2S2 and a molecular weight of 696.02 g/mol. Its IUPAC name is 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 168734814
• Molecular Formula: C46H28N2S2
• Molecular Weight: 696.02 g/mol
• Exact Mass: 695.31
• IUPAC Name: 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: [2H]c1cc([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1-c1ncnc2c1sc1ccc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c3[2H])cc12
• InChI: InChI=1S/C46H28N2S2/c1-2-9-29(10-3-1)30-19-21-31(22-20-30)32-11-6-12-33(25-32)34-23-24-42-40(27-34)44-46(50-42)43(47-28-48-44)36-14-7-13-35(26-36)37-16-8-17-39-38-15-4-5-18-41(38)49-45(37)39/h1-28H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,25D,26D
• InChIKey: WMTXAQNZVDLKJI-APLWLQBOSA-N
• XLogP: 13.55
• TPSA: 25.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.02
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 168734814) is 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1cc([2H])c(-c2c([2H])c([2H])c([2H])c3c2sc2c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1-c1ncnc2c1sc1ccc(-c3c([2H])c([2H])c([2H])c(-c4c([2H])c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c4[2H])c3[2H])cc12.

What is the InChIKey of 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is WMTXAQNZVDLKJI-APLWLQBOSA-N. The full InChI is InChI=1S/C46H28N2S2/c1-2-9-29(10-3-1)30-19-21-31(22-20-30)32-11-6-12-33(25-32)34-23-24-42-40(27-34)44-46(50-42)43(47-28-48-44)36-14-7-13-35(26-36)37-16-8-17-39-38-15-4-5-18-41(38)49-45(37)39/h1-28H/i1D,2D,3D,4D,5D,6D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,25D,26D.

What are the key properties of 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?

8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 696.02 g/mol, XLogP of 13.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2,3,4,6-tetradeuterio-5-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]-4-[2,4,6-trideuterio-3-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 168734814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).