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

C40H24N2OS — CID 168734923

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

4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 168734923) has the molecular formula C40H24N2OS and a molecular weight of 600.83 g/mol. Its IUPAC name is 4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 168734923
• Molecular Formula: C40H24N2OS
• Molecular Weight: 600.83 g/mol
• Exact Mass: 600.29
• IUPAC Name: 4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3ccc4oc5c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c8c7sc7c([2H])c([2H])c([2H])c([2H])c78)c6[2H])ncnc5c4c3)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C40H24N2OS/c1-2-9-25(10-3-1)26-11-6-12-27(21-26)28-19-20-35-34(23-28)38-39(43-35)37(41-24-42-38)30-14-7-13-29(22-30)31-16-8-17-33-32-15-4-5-18-36(32)44-40(31)33/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,22D
• InChIKey: FQKDJYBFBNRAER-OLJDQPJRSA-N
• XLogP: 11.41
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.83
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 168734923) is 4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

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

The canonical SMILES for 4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3ccc4oc5c(-c6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c8c7sc7c([2H])c([2H])c([2H])c([2H])c78)c6[2H])ncnc5c4c3)c2[2H])c([2H])c1[2H].

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

The InChIKey is FQKDJYBFBNRAER-OLJDQPJRSA-N. The full InChI is InChI=1S/C40H24N2OS/c1-2-9-25(10-3-1)26-11-6-12-27(21-26)28-19-20-35-34(23-28)38-39(43-35)37(41-24-42-38)30-14-7-13-29(22-30)31-16-8-17-33-32-15-4-5-18-36(32)44-40(31)33/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,21D,22D.

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

4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 600.83 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3,4,6-tetradeuterio-5-(1,2,3,6,7,8,9-heptadeuteriodibenzothiophen-4-yl)phenyl]-8-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 168734923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).