4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene

C54H35N5O2S — CID 142519606

About 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene

4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene (PubChem CID 142519606) has the molecular formula C54H35N5O2S and a molecular weight of 817.97 g/mol. Its IUPAC name is 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene
• PubChem CID: 142519606
• Molecular Formula: C54H35N5O2S
• Molecular Weight: 817.97 g/mol
• Exact Mass: 817.25
• IUPAC Name: 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene
• SMILES: C=C/C=C\C.c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)nc7c6oc6ccccc67)ccc5c34)n2)cc1
• InChI: InChI=1S/C49H27N5O2S.C5H8/c1-3-12-28(13-4-1)46-50-43(45-44(51-46)33-17-8-10-20-38(33)56-45)30-22-24-34-41(27-30)57-40-21-11-18-35(42(34)40)49-53-47(29-14-5-2-6-15-29)52-48(54-49)31-23-25-39-36(26-31)32-16-7-9-19-37(32)55-39;1-3-5-4-2/h1-27H;3-5H,1H2,2H3/b;5-4-
• InChIKey: PEMKZCMVNHTVRQ-GUHKXDMSSA-N
• XLogP: 14.91
• TPSA: 90.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.97
LogP ≤ 5	14.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene?

The IUPAC name of 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene (CID 142519606) is 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene.

What is the SMILES notation for 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene?

The canonical SMILES for 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene is C=C/C=C\C.c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4sc5cc(-c6nc(-c7ccccc7)nc7c6oc6ccccc67)ccc5c34)n2)cc1.

What is the InChIKey of 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene?

The InChIKey is PEMKZCMVNHTVRQ-GUHKXDMSSA-N. The full InChI is InChI=1S/C49H27N5O2S.C5H8/c1-3-12-28(13-4-1)46-50-43(45-44(51-46)33-17-8-10-20-38(33)56-45)30-22-24-34-41(27-30)57-40-21-11-18-35(42(34)40)49-53-47(29-14-5-2-6-15-29)52-48(54-49)31-23-25-39-36(26-31)32-16-7-9-19-37(32)55-39;1-3-5-4-2/h1-27H;3-5H,1H2,2H3/b;5-4-.

What are the key properties of 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene?

4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene has a molecular weight of 817.97 g/mol, XLogP of 14.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;(3Z)-penta-1,3-diene is sourced from PubChem (CID 142519606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).