4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

C₆₂H₃₇N₃O₂S — CID 121425780

About 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole

4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425780) has the molecular formula C₆₂H₃₇N₃O₂S and a molecular weight of 888.06 g/mol. Its IUPAC name is 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 121425780
• Molecular Formula: C₆₂H₃₇N₃O₂S
• Molecular Weight: 888.06 g/mol
• Exact Mass: 887.26
• IUPAC Name: 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-n2c(-c3ccc(-c4nc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)c5s4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C62H37N3O2S/c1-2-12-44(13-3-1)65-54-21-7-6-20-53(54)63-61(65)42-32-34-43(35-33-42)62-64-57-45(38-24-26-39(27-25-38)46-16-10-18-51-49-14-4-8-22-55(49)66-58(46)51)36-37-48(60(57)68-62)41-30-28-40(29-31-41)47-17-11-19-52-50-15-5-9-23-56(50)67-59(47)52/h1-37H
• InChIKey: UFXWDIJKPZNKBQ-UHFFFAOYSA-N
• XLogP: 17.44
• TPSA: 56.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.06
LogP ≤ 5	17.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?

The IUPAC name of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425780) is 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

What is the SMILES notation for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?

The canonical SMILES for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4nc5c(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)ccc(-c6ccc(-c7cccc8c7oc7ccccc78)cc6)c5s4)cc3)nc3ccccc32)cc1.

What is the InChIKey of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?

The InChIKey is UFXWDIJKPZNKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H37N3O2S/c1-2-12-44(13-3-1)65-54-21-7-6-20-53(54)63-61(65)42-32-34-43(35-33-42)62-64-57-45(38-24-26-39(27-25-38)46-16-10-18-51-49-14-4-8-22-55(49)66-58(46)51)36-37-48(60(57)68-62)41-30-28-40(29-31-41)47-17-11-19-52-50-15-5-9-23-56(50)67-59(47)52/h1-37H.

What are the key properties of 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole?

4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 888.06 g/mol, XLogP of 17.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-bis(4-dibenzofuran-4-ylphenyl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121425780 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.