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

C44H26N2OS — CID 177129802

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

6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177129802) has the molecular formula C44H26N2OS and a molecular weight of 656.93 g/mol. Its IUPAC name is 6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 177129802
• Molecular Formula: C44H26N2OS
• Molecular Weight: 656.93 g/mol
• Exact Mass: 656.34
• IUPAC Name: 6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c(-c7c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c7[2H])c([2H])c([2H])c6c45)nc4c3sc3c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H26N2OS/c1-2-9-27(10-3-1)29-17-20-30(21-18-29)41-43-42(35-13-6-7-16-39(35)48-43)46-44(45-41)36-14-8-15-37-40(36)34-24-23-33(26-38(34)47-37)32-22-19-28-11-4-5-12-31(28)25-32/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: IVQOVYLXHCCQQN-JDLHVYKBSA-N
• XLogP: 12.57
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.93
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 177129802) is 6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3nc(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c(-c7c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c8c7[2H])c([2H])c([2H])c6c45)nc4c3sc3c([2H])c([2H])c([2H])c([2H])c34)c([2H])c2[2H])c([2H])c1[2H].

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

The InChIKey is IVQOVYLXHCCQQN-JDLHVYKBSA-N. The full InChI is InChI=1S/C44H26N2OS/c1-2-9-27(10-3-1)29-17-20-30(21-18-29)41-43-42(35-13-6-7-16-39(35)48-43)46-44(45-41)36-14-8-15-37-40(36)34-24-23-33(26-38(34)47-37)32-22-19-28-11-4-5-12-31(28)25-32/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D.

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

6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 656.93 g/mol, XLogP of 12.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7,8,9-tetradeuterio-2-[2,3,4,6,8,9-hexadeuterio-7-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)dibenzofuran-1-yl]-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177129802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).