4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine

C58H30N2O4S — CID 167047576

About 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine

4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 167047576) has the molecular formula C58H30N2O4S and a molecular weight of 850.96 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 167047576
• Molecular Formula: C58H30N2O4S
• Molecular Weight: 850.96 g/mol
• Exact Mass: 850.19
• IUPAC Name: 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)oc1ccc(-c3ccc4oc5ccc(-c6nc(-c7cccc8oc9ccccc9c78)c7oc8cc(-c9ccc%10sc%11ccccc%11c%10c9)ccc8c7n6)cc5c4c3)cc12
• InChI: InChI=1S/C58H30N2O4S/c1-4-12-45-36(8-1)41-26-31(17-22-47(41)61-45)32-18-23-48-42(27-32)43-29-35(19-24-49(43)62-48)58-59-55-39-21-16-34(33-20-25-53-44(28-33)37-9-3-6-15-52(37)65-53)30-51(39)64-57(55)56(60-58)40-11-7-14-50-54(40)38-10-2-5-13-46(38)63-50/h1-30H
• InChIKey: JOMLWIQTVYDLPS-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 78.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.96
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 167047576) is 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1ccc(-c3ccc4oc5ccc(-c6nc(-c7cccc8oc9ccccc9c78)c7oc8cc(-c9ccc%10sc%11ccccc%11c%10c9)ccc8c7n6)cc5c4c3)cc12.

What is the InChIKey of 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is JOMLWIQTVYDLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N2O4S/c1-4-12-45-36(8-1)41-26-31(17-22-47(41)61-45)32-18-23-48-42(27-32)43-29-35(19-24-49(43)62-48)58-59-55-39-21-16-34(33-20-25-53-44(28-33)37-9-3-6-15-52(37)65-53)30-51(39)64-57(55)56(60-58)40-11-7-14-50-54(40)38-10-2-5-13-46(38)63-50/h1-30H.

What are the key properties of 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine?

4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 850.96 g/mol, XLogP of 17.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-2-(8-dibenzofuran-2-yldibenzofuran-2-yl)-7-dibenzothiophen-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 167047576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).