6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

C52H31N3OS — CID 129085971

About 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline

6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (PubChem CID 129085971) has the molecular formula C52H31N3OS and a molecular weight of 745.91 g/mol. Its IUPAC name is 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

Molecular Properties

• Compound Name: 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• PubChem CID: 129085971
• Molecular Formula: C52H31N3OS
• Molecular Weight: 745.91 g/mol
• Exact Mass: 745.22
• IUPAC Name: 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline
• SMILES: c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4nc5ccccc5c5c4sc4ccccc45)c3)cc2)cc1
• InChI: InChI=1S/C52H31N3OS/c1-2-12-33(13-3-1)52-54-44-18-8-9-19-45(44)55(52)38-25-22-32(23-26-38)35-28-36(34-24-27-47-42(31-34)39-14-5-10-20-46(39)56-47)30-37(29-35)50-51-49(40-15-4-7-17-43(40)53-50)41-16-6-11-21-48(41)57-51/h1-31H
• InChIKey: SYZQVKLDEYKVDX-UHFFFAOYSA-N
• XLogP: 14.51
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.91
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The IUPAC name of 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline (CID 129085971) is 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline.

What is the SMILES notation for 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The canonical SMILES for 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is c1ccc(-c2nc3ccccc3n2-c2ccc(-c3cc(-c4ccc5oc6ccccc6c5c4)cc(-c4nc5ccccc5c5c4sc4ccccc45)c3)cc2)cc1.

What is the InChIKey of 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

The InChIKey is SYZQVKLDEYKVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3OS/c1-2-12-33(13-3-1)52-54-44-18-8-9-19-45(44)55(52)38-25-22-32(23-26-38)35-28-36(34-24-27-47-42(31-34)39-14-5-10-20-46(39)56-47)30-37(29-35)50-51-49(40-15-4-7-17-43(40)53-50)41-16-6-11-21-48(41)57-51/h1-31H.

What are the key properties of 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline?

6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline has a molecular weight of 745.91 g/mol, XLogP of 14.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-dibenzofuran-2-yl-5-[4-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]quinoline is sourced from PubChem (CID 129085971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).