2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine

C52H32N2O4 — CID 175627969

About 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 175627969) has the molecular formula C52H32N2O4 and a molecular weight of 748.84 g/mol. Its IUPAC name is 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 175627969
• Molecular Formula: C52H32N2O4
• Molecular Weight: 748.84 g/mol
• Exact Mass: 748.24
• IUPAC Name: 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C=Cc1oc2cc(-c3nc(-c4cccc5oc6ccc(-c7ccc8oc9ccccc9c8c7)cc6c45)nc4c3oc3ccc(-c5ccccc5)cc34)ccc2c1CC
• InChI: InChI=1S/C52H32N2O4/c1-3-34-36-21-17-33(28-47(36)55-41(34)4-2)49-51-50(40-27-30(18-24-45(40)58-51)29-11-6-5-7-12-29)54-52(53-49)37-14-10-16-46-48(37)39-26-32(20-23-44(39)57-46)31-19-22-43-38(25-31)35-13-8-9-15-42(35)56-43/h4-28H,2-3H2,1H3
• InChIKey: YKAZXISHLYPURA-UHFFFAOYSA-N
• XLogP: 14.79
• TPSA: 78.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.84
LogP ≤ 5	14.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 175627969) is 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine is C=Cc1oc2cc(-c3nc(-c4cccc5oc6ccc(-c7ccc8oc9ccccc9c8c7)cc6c45)nc4c3oc3ccc(-c5ccccc5)cc34)ccc2c1CC.

What is the InChIKey of 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is YKAZXISHLYPURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2O4/c1-3-34-36-21-17-33(28-47(36)55-41(34)4-2)49-51-50(40-27-30(18-24-45(40)58-51)29-11-6-5-7-12-29)54-52(53-49)37-14-10-16-46-48(37)39-26-32(20-23-44(39)57-46)31-19-22-43-38(25-31)35-13-8-9-15-42(35)56-43/h4-28H,2-3H2,1H3.

What are the key properties of 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine?

2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 748.84 g/mol, XLogP of 14.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(8-dibenzofuran-2-yldibenzofuran-1-yl)-4-(2-ethenyl-3-ethyl-1-benzofuran-6-yl)-8-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 175627969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).