8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

C92H54BClN4O4S4 — CID 159799656

About 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine

8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 159799656) has the molecular formula C92H54BClN4O4S4 and a molecular weight of 1454.00 g/mol. Its IUPAC name is 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 159799656
• Molecular Formula: C92H54BClN4O4S4
• Molecular Weight: 1454.00 g/mol
• Exact Mass: 1452.28
• IUPAC Name: 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: Clc1ccc2oc3c(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)ncnc3c2c1.OB(O)c1cccc2c1sc1ccccc12.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ncnc3c2oc2ccc(-c4cccc5c4sc4ccccc45)cc23)c1
• InChI: InChI=1S/C46H26N2OS2.C34H19ClN2OS.C12H9BO2S/c1-3-19-40-34(13-1)36-17-7-15-32(45(36)50-40)29-11-5-9-27(23-29)28-10-6-12-31(24-28)42-44-43(48-26-47-42)38-25-30(21-22-39(38)49-44)33-16-8-18-37-35-14-2-4-20-41(35)51-46(33)37;35-24-14-15-29-28(18-24)32-33(38-29)31(36-19-37-32)23-9-4-7-21(17-23)20-6-3-8-22(16-20)25-11-5-12-27-26-10-1-2-13-30(26)39-34(25)27;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-26H;1-19H;1-7,14-15H
• InChIKey: NJPUHDOIYKHHMF-UHFFFAOYSA-N
• XLogP: 25.91
• TPSA: 118.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.00
LogP ≤ 5	25.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine (CID 159799656) is 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is Clc1ccc2oc3c(-c4cccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)c4)ncnc3c2c1.OB(O)c1cccc2c1sc1ccccc12.c1cc(-c2cccc(-c3cccc4c3sc3ccccc34)c2)cc(-c2ncnc3c2oc2ccc(-c4cccc5c4sc4ccccc45)cc23)c1.

What is the InChIKey of 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is NJPUHDOIYKHHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2OS2.C34H19ClN2OS.C12H9BO2S/c1-3-19-40-34(13-1)36-17-7-15-32(45(36)50-40)29-11-5-9-27(23-29)28-10-6-12-31(24-28)42-44-43(48-26-47-42)38-25-30(21-22-39(38)49-44)33-16-8-18-37-35-14-2-4-20-41(35)51-46(33)37;35-24-14-15-29-28(18-24)32-33(38-29)31(36-19-37-32)23-9-4-7-21(17-23)20-6-3-8-22(16-20)25-11-5-12-27-26-10-1-2-13-30(26)39-34(25)27;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-26H;1-19H;1-7,14-15H.

What are the key properties of 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine?

8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 1454.00 g/mol, XLogP of 25.91, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-chloro-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;dibenzothiophen-4-ylboronic acid;8-dibenzothiophen-4-yl-4-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 159799656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).