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

C₅₀H₂₉N₃O₂S — CID 121425714

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

4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (PubChem CID 121425714) has the molecular formula C₅₀H₂₉N₃O₂S and a molecular weight of 735.87 g/mol. Its IUPAC name is 4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
• PubChem CID: 121425714
• Molecular Formula: C₅₀H₂₉N₃O₂S
• Molecular Weight: 735.87 g/mol
• Exact Mass: 735.20
• IUPAC Name: 4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-n2c(-c3ccc(-c4nc5c(-c6ccc7oc8ccccc8c7c6)ccc(-c6ccc7oc8ccccc8c7c6)c5s4)cc3)nc3ccccc32)cc1
• InChI: InChI=1S/C50H29N3O2S/c1-2-10-34(11-3-1)53-42-15-7-6-14-41(42)51-49(53)30-18-20-31(21-19-30)50-52-47-35(32-22-26-45-39(28-32)37-12-4-8-16-43(37)54-45)24-25-36(48(47)56-50)33-23-27-46-40(29-33)38-13-5-9-17-44(38)55-46/h1-29H
• InChIKey: BEBMYEAVHWHYSO-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 56.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.87
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole (CID 121425714) is 4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole.

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

The canonical SMILES for 4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is c1ccc(-n2c(-c3ccc(-c4nc5c(-c6ccc7oc8ccccc8c7c6)ccc(-c6ccc7oc8ccccc8c7c6)c5s4)cc3)nc3ccccc32)cc1.

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

The InChIKey is BEBMYEAVHWHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3O2S/c1-2-10-34(11-3-1)53-42-15-7-6-14-41(42)51-49(53)30-18-20-31(21-19-30)50-52-47-35(32-22-26-45-39(28-32)37-12-4-8-16-43(37)54-45)24-25-36(48(47)56-50)33-23-27-46-40(29-33)38-13-5-9-17-44(38)55-46/h1-29H.

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

4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole has a molecular weight of 735.87 g/mol, XLogP of 14.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-di(dibenzofuran-2-yl)-2-[4-(1-phenylbenzimidazol-2-yl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121425714 — identifiers, structure, computed properties (public domain)

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