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

C48H28N2OS — CID 177129790

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

2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 177129790) has the molecular formula C48H28N2OS and a molecular weight of 697.94 g/mol. Its IUPAC name is 2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 177129790
• Molecular Formula: C48H28N2OS
• Molecular Weight: 697.94 g/mol
• Exact Mass: 697.30
• IUPAC Name: 2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c(-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c6c5c4[2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H28N2OS/c1-2-10-29(11-3-1)31-20-21-33-27-34(23-22-32(33)26-31)35-24-25-41-40(28-35)44-39(17-9-18-42(44)51-41)48-49-45(37-16-8-13-30-12-4-5-14-36(30)37)47-46(50-48)38-15-6-7-19-43(38)52-47/h1-28H/i1D,2D,3D,9D,10D,11D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D
• InChIKey: MUYMANISTGRJSP-QGCUTJFGSA-N
• XLogP: 13.72
• TPSA: 38.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.94
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 177129790) is 2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine.

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

The canonical SMILES for 2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c([2H])c(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c(-c7nc(-c8cccc9ccccc89)c8sc9ccccc9c8n7)c6c5c4[2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H].

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

The InChIKey is MUYMANISTGRJSP-QGCUTJFGSA-N. The full InChI is InChI=1S/C48H28N2OS/c1-2-10-29(11-3-1)31-20-21-33-27-34(23-22-32(33)26-31)35-24-25-41-40(28-35)44-39(17-9-18-42(44)51-41)48-49-45(37-16-8-13-30-12-4-5-14-36(30)37)47-46(50-48)38-15-6-7-19-43(38)52-47/h1-28H/i1D,2D,3D,9D,10D,11D,17D,18D,20D,21D,22D,23D,24D,25D,26D,27D,28D.

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

2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 697.94 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,4,6,7,9-hexadeuterio-8-[1,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]dibenzofuran-1-yl]-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 177129790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).